• Contact information on present and past group members
• Theoretical Chemstry Web Site
• Publications
• ACS PRF Summer School on theoretical chemistry
• Electronic Structure Lectures by Jack in streaming video
• Electronic Structue Lectures on You Tube
• Molecular Anions Web Site
• Workshop on Anions Honoring Ken Jordan
• Perspective on theoretical chemistry
• Report of 1986 NSF funded Snowbel workshop on theoretical chemistry
• Books by Jack
• Research group photos
• Utah and Wyoming wilderness
• Our supplement to Gaussian 03 for handling metastable anions

 Professor Jack Simons' research group has made contributions to theoretical chemistry primarily in the following areas:

1. In the 1970s, his group developed the equations of motion (EOM) method for computing molecular electron affinities directly rather than by computing separately the energies of the neutral and anionic species and then subtracting. This work gave rise to many further advances, evaluations of electron affinities, and fostered further development of the EOM method by others.

2. Also in the 1970s, his group was among the first in the chemistry community to study the binding of electrons to closed-shell polar molecules. These studies of dipole-bound anions generated many predictions about such spieceis by Jack's group and later by many others.

3. In the 1980s, the Simons group was among the earliest to use stabilization and complex coordinate methods to study the metastable states of molecular anions.

4. Also in the 1980s, they developed the theoretical framework for understanding how molecular anions convert some of their internal vibration-rotation energy into electronic energy and thereby eject an electron.

5. Throughout the 1980s and 1990s, they developed equations for the geometrical first (gradients) and second (Hessians) derivatives of the energy for a wide variety (SCF, MCSCF, CI, MPn, CC) of wave functions, and they showed how to use such information to "walk" on potential energy surfaces to locate minima and transition states.

6. In the 1990s and 2000s, the Simons group explored several classes of unusual molecular anions including double-Rydberg anions, multiply charged anions, hypervalent anions, and anions containing carbon in a square planar tetracoordinate geometry.

7. In the 2000s, they explored how electrons attach to DNA and fragment it (causing so-called strand breaks) and to positively charged polypeptides to cleave disulfide and N-C_a bonds.

Professor Simons has also been very involved in theoretical chemistry education. He wrote several textbooks on the subject, has created web sites on theoretical chemistry, and has recorded on-line streaming videos on this subject. These materials can be accessed from his publications link below.

Jack is married to Peg Simons, M.D. (below) whom he met while in graduate school at the University of Wisconsin.

Jack is the Author of the Theoretical Chemistry Web Page designed to offer students and non-experts an introduction to this field and to provide a wide range of web links to practicing theoretical chemists and science education sites. In 2005, he hosted an ACS PRF funded Summer School on theoretical chemistry in Park City. You can download the complete set of talks from this School by going to the link above. After the Summer School, many members of Jack's group from the past 34 years gathered in Park City for a reunion. A PowerPoint file showing (old) pictures of some of the people who came and some who did not can be accessed here.

A new valuable educational resource you should be aware of has been provided by MIT under their Open Courseware initiative. Others that are developing such open courseware sites include Utah State, China, Japan, Johns Hopkins, Taiwan, Paris Tech, Tufts, Spain/Portugal as well as Learn Stuff. Hopefully, more universities and research institutions will follow this example.

I am proud to call myself a theoretical chemist and I emphasize that, in so doing, "chemist" is the noun and theoretical is the adjective. I have always been interested in chemistry- that is, molecules and chemical materials including their physical and reactive properties, their colors, smells, and tactile feels. So being a chemist is the most important thing to me in my career. The theoretial part of my "title" has to do with the tools I use to study chemicals and chemistry. I am happy to have devoted much of my research and educational career to expanding the impact that theory (the concepts, computational methods, theoretical constructs and equations) can have within the science of chemistry. I look forward to continuing along this path and to inspiring younger scientists to do likewise.

An Introduction to Theoretical Chemistry, J. Simons, Cambridge University Press (2003)- cover shown above.

Second Quantization-Based Methods in Quantum Chemistry, P. Jorgensen, and J. Simons, Academic Press (1981)

Energetic Principles of Chemical Reactions, J. Simons, Jones and Bartlett Publishers, Inc. (1983)

Geometrical Derivative of Energy Surfaces and Molecular Properties, P. Jorgensen, and J. Simons, eds., D. Reidel Publishing Company (1985)

Quantum Mechanics in Chemistry, J. Simons, and J. Nichols, Oxford University Press (1997)

A foreign reprint very inexpensive version of the textbook whose cover is shown below can be found at this web link.

Motivated by our strong interest in molecular anions, in the 1970s our group developed a new tool, called the equations of motion (EOM) method for computing electron binding energies (i.e., electron affinities (EAs) and ionization potentials (IPs)) in one step rather than by solving the Schrödinger equation for the anion and neutral molecule and then subtracting the two electronic energies.

We carried out the derivations of the requisite equations that we subsequently encoded within the Møller-Plesset perturbation framework through third order. This advance was important because EAs and IPs are intensive quantities but the total energies E obtained from the Schrödinger equation are extensive; hence, as the system size grows, subtracting two total energies (E1 and E2) to obtain an EA or IP will fail. The EOM methods that we developed were applied to a very large number of molecular anions- one of our group's areas of expertise. It turns out that the working equations of our EOM theory are identical to those arising in so-called Greens function theory that several other groups have utilized (primarily to examine IPs). More recently, such direct-calculation methods have been extended to the coupled-cluster (CC) and multiconfigurational (MC) realms by other groups.

In collaboration with the Jørgensen group in Aarhus, our group used the unitary exponential parameterization of variations in wave function configuration amplitudes {C_J} and LCAO-MO coefficients {C_i,m} to derive equations for the first (gradient) and second (Hessian) derivatives of SCF, CI, MPn, CC, and MC-SCF wave functions. Information about how the electronic energy varies along all molecular coordinates plays a central role in computing vibrational frequencies and in characterizing reaction paths and transition states. This collaboration also produced several new methods for using gradient and Hessian information to "walk uphill" along reaction paths to locate transition states.

Our group made use of a variety of bound-state/scattering-state hybrid theories (e.g., stabilization methods and complex coordinate methods) to develop (and apply to anions of interest to us) techniques that allowed us to characterize (by energy and lifetime or energy uncertainty) metastable states of molecular anions.

We have made us of the tools that we and others developed to study a very wide range of molecular anions, including:

a. dipole-bound anions in which the single excess electron is bound largely by the dipole potential of the neutral molecule;

b. doubly- and triply- charged anions in which the Coulomb repulsions among the two or three excess electrons both destabilize the total energy but also produce repulsive Coulomb barriers that inhibit any electron's departure;

c. anions formed when an electron binds to a zwitterionic molecule (e.g., many amino acids have low-energy zwitterions structures);

d. DNA anions formed when an electron attaches to one of the bases of DNA and subsequently causes a sugar-phosphate C-O bond cleavage via a through-bond electron transfer event;

e. protein fragmentations that occur when an electron attaches to an antibonding s* orbital whose energy is stabilized by a nearby positively charged site (e.g., a protonated amine site);

f. hypervalent anions in which one or more atom exceeds its conventional valence range.

Most of our studies of chemical species and chemical problems bring to bear electronic structure methodologies, but often we also use statistical mechanics and/or molecular dynamics tools in these projects. As a result, students and postdocs in our group gain a broad range of experience and knowledge within the various disciplines of theoretical chemistry.

More About our Research Interests

I view theoretical chemistry as the most wonderful discipline within molecular sciences because of its tremendous breadth of application and its power in understanding nature's behavior. One has to know a lot of "real" chemistry to be a theoretician, but you also have to be good at thinking of how to quantitatively express, in terms of equations, the behavior and properties of the molecular system you are studying. I recently completed a project supported in part by NSF that involved creating a web site (simons.hec.utah.edu/TheoryPage) describing what theoretical chemisty is and how it contributes to chemical education and research. I encourage you to look at this site.

In my opinion, theory seeks (i) to assist experimental chemists in interpreting experimental data both by providing the mathematic equations that relate experimental measurements to molecular properties and by performing computer simulations of experimental situations, and (ii) to search for new chemical species and predict their chemical, physical, and spectroscopic characteristics so that experimentalists can be guided to study them. This ability to study new molecules and new materials, that may involve new bonding situations or unusual chemical structures, is how theory can help in the exciting task of creating "designer materials".

Much of what we and other theoretical chemistry research groups do involves the use of mathematical analysis, physical modeling, and computer simulation on machines ranging from the PC and Macintosh level, through desk top workstations, to vector and parallel supercomputers. I myself derive the greatest joy from using my brain rather than any computer, but it is often essential to use these machines to obtain quantitative numerical predictions.

In the recent past and for the immediate future, the particular species and phenomena on which our research group's efforts are focused include:

1. The development of new theoretical methods for treating electron-electron interactions, chemical reaction paths, electronic energy flow and the forces which govern molecular dynamics. Applications of such techniques to problems involving the electronic structure of novel organic and inorganic molecules and ions.

2. Developing a systematic understanding of the bonding, stability and charge distribution of many negative molecular ions, including multiply charged anions and anions arising when an electron attaches to a biological molecule such as a protein or DNA.. There is a very nice negative ion web site linking to several other scientists who work in thi s area.

In addition to gaining knowledge about stable anions (i.e., anions which have positive electron binding energies), we are exploring metastable negative ions. In these investigations, we are interested in the lifetimes of the anions both with respect to electron loss and with respect to dissociation. Such lifetimes determine whether these temporary anions can provide efficient intermediates for converting electronic kinetic energy into internal (vibrational-rotational) energy. Because these metastable ions are not bound, we cannot employ the conventional variational methods of quantum chemistry to obtain their energies and lifetimes; we, therefore, had to develop new tools to achieve this objective.

3. Exploring vibration-to-electronic coupling which can govern the rate of electron detachment from vibrationally hot anions. Double-Rydberg anions, metal cluster ions, and dipole-bound anions are all under active investigation.

4. Quenching of electronically excited atoms, reaction paths for tautomerization in solution, reactive collision dynamics, small main group element clusters, and the nature of Rydberg states of small molecules are also being studied.

5. How electrons attached to biological molecules, including proteins and DNA, can give rise to new reaction pathways and new intermediates that can play important roles in these molecules's behavior. For example, electrons attach to protonated fragments of proteins and induce characteristic bond-breakage patterns. We are trying to develop good theories for understanding and predicting these protein fragmentation patterns because they play crucial roles in using mass spectroscopy to determine proteins' primary structures.

If you would like to view some of the seminars that Jack has presented in recent years, go to the following links: 

For a seminar on time-dependent quantum dynamics treatments of electron detachment click here.

For a seminar on novel anion structures and dynamics, click here.

For a seminar on unusual anions and dianions, click here.

For a seminar on new species with new kinds of bonds, click here.

To see what I tell my mathematics colleagues when they ask what we do, click here.

To learn how vibration-rotation energy can be converted into electronic energy, click here.

Here is a talk I recently gave in Mississippi.

And another talk I gave at Argonne National Lab.

In Sept. 2002, Jack went to Stanford to help his friend, John Brauman, celebrate his 65th birthday and gave a seminar on damage to DNA caused by low-energy electrosn.

In January, 2003, Jack presented the David M. Grant Colloquium, and in April, 2003, the Robert S. Mulliken Seminar at the University of Georgia.

Also in April, 2003, Jack was recognized by his alma mater, Case, as its Distinguised Alumnus, and he gave a science talk on this occasion.

In September, 2003, he gave a seminar at the University of Gdansk in Poland.

_______________________________________________________________________________________________________________

In the summer and fall of 2002, Professor Jan Linderberg visited our group again and presented a series of lectures formualted as a class on many-electron theory. You may access the material Jan presented by connecting to the following .pdf links.

Many-electron theory

Green functions

Particle-hole

Polarization

Response.

These were wonderful lectures that likely are not available anywhere else.

Education/Awards

• B.S.in Chemistry, 1967, Case Institute of Technology
• Ph.D. in Chemistry, 1970, University of Wisconsin, NSF Predoctoral Fellow
• NSF Postdoctoral Fellow, 1971, Massachusetts Institute of Technology
• Alfred P. Sloan Fellow
• Camille and Henry Dreyfus Foundation Fellow
• J. S. Guggenheim Fellow
• David P. Gardner Faculty Research Fellow
• University of Utah Distinguished Research Award, 1985
• Appointment to Henry Eyring Endowed Chair, 1989
• International Academy of Quantum Molecular Sciences Medal, 1983
• Fellow, American Physical Society
• R. W. Parry Teaching Award, 1996
• Chairman, American Conference on Theoretical Chemistry, 1996
• Utah Award of the ACS, 1998
• Robert S. Mulliken Lecturer, 2003
• Case Western Reserve University Chemistry Distinguished Alumnus Award, 2003
• David M. Grant Lecturer, 2003
• Rosenblatt Prize, University of Utah, 2005
• Founder, Telluride Schools on Theoretical Chemistry, 2007
• U. of Utah Graduate Student and Postdoctoral Scholar Mentor Award, 2010
• W. Chupka Lecture, Yale Univ. 2010
• Hirschfelder Prize in Theoretical Chemistry 2013
• Almlšf-Gropen Lectures, Oslo and Troms¿, Norway 2017

A few highlights of our more recent works:

In addition, links to the text of several more recent papers can be accessed in PDF format dealing with:

Our work on mixed valence-dipole bound anions.

Binding an electron to a molecule with a large dipole moment to form a so-called dipole-bound anion (also see this).

Our work on solvation effects on atomic and molecular ions.

A paper in which we predict molecules in which carbon can adopt a planar tetracoordinate environment. A collaboration

with experimental friends on such a species is also available.

A model describing the kinetics of thermal decompostion of certain microcrystalline solids has been produced and tested.

We examined how electronically excited Zn atoms react with H₂ and HD, and how Al⁺ ions react with H₂ and HD.

An overview of much of our efforts to describe how anions eject electrons via non-Born-Oppenheimer transitions is available.

We predicted that chemical bonds can be formed by Rydberg orbitals.

We examined the dissociative recombination that occurs when H₃O⁺ reacts with electrons to form H₃O.

An overview of theoretical studies of molecular anions.

A discussion of the roles played by internal Coulomb repulsion in multiply charged anions.

We examined how low-energy electrons can attach to DNA's bases and then undergo a through-bond electron transfer event to cause a single strand break.

We studied the electronic metastability of the sulfate dianion, which is known to be unstable in the gas phase.

We examined a variety of biological molecules to which an excess electron is attached: 1, 2, 3, 4, 5, 6, 7

Our most recent work on how low-energy electrons may damage DNA.

A chapter Jack wrote for the encyclopedia on chemical physics and physical chemistry dealing with electronic structure theory.

A review chapter that Jack wrote dealing with theoretical study of molecular anions.

Short Biography

Jack Simons is a theoretical chemist who has studied the electronic structures and dynamical behavior of a wide range of negative molecular ions. His research spans electronic structure theory and chemical reaction dynamics.

His group was among the earliest to characterize so-called dipole bound anions, double Rydberg anions, and chemical bonds involving Rydberg orbitals. Their work on vibrational/rotational/collisional to electronic energy flow helped interpret various electron auto detachment experiments. Many of their research efforts have been undertaken in collaboration with experimental groups at Utah and elsewhere.

Jack has authored three graduate level textbooks in quantum mechanics in chemistry as well as over 250 scientific papers. He has graduated ca. 60 Ph.D. and postdoctoral students and has had numerous visiting scientists in his group. Jack is very proud of all of these friends, many of whom now hold faculty, national lab, and industrial positions throughout the world.

Simons won an Alfred P. Sloan Fellowship (1973), a Dreyfus Fellowship (1977), a Guggenheim Fellowship (1979), the 1983 Medal of the International Academy of Quantum Molecular Sciences, and the 1998 Utah Award of the ACS. In 1989, he was appointed to the Henry Eyring Chair in Chemistry. Moreover, his teaching and research has been recognized in the form of awards from his home institution and from the ACS.

Born April 2, 1945 in Youngstown, Ohio, Simons earned his B.S.(1967) in Chemistry from Case Institute of Technology, his Ph.D. (1970) in Chemistry from the University of Wisconsin where he held an NSF Predoctoral Fellowship, and was an NSF Postdoc at MIT (1970-71) before joining the University of Utah faculty in 1971.

Jack is married to Peg Simons, M.D., a radiologist and his hiking and skiing companion. He is an avid hiker and skier (downhill and cross-country).

 The pictures above show Jack on top of Red Knob Pass in Utah's Uinta Mountains and a scene from Wyoming's Wind River Mountans, and a view of the University of Utah Campus.

This picture shows Jack on top of East Temple Peak in the Wind River Mountains

This is a photo of several members of the Wasatch Mountain Club in the Wasatch Mountains many years before the current group of Utah Chemists began to venture into the wilderness. Can you imagine hiking in this kind of dress today?

A few pictures from excursions he has taken with some of his chemistry faculty colleagues are shown below.

The above photo shows a group of chemistry faculty and family members on a hike to King's Peak in Utah's Uinta Mountains in 1997

 

 

 

In 2006, the "Chemists in the Mountains" group returned to the Uinta Mountains for a trip starting at Moon Lake.

 

This photo shows a group of Utah chemists in Wyoming's Wind River Mts. in 1998

Another group of Utah chemists in the Wind Rivers in 1999

 

 

 These trips to the mountains have become a regular event. We went again in 2000 and in 2001

as well as in 2003 and 2004.

 

If you wish to view some nice photos of a 60 mile hike that Jack and his colleague, Chuck Wight, took across the Uinta Mountains in northeast Utah during July 9-12, 2000, click here.

 

 

Above is the group from our 2005 hike to Skull Lake in the Wind Rivers

(Lee Ann Wight, Heather Wight, Erin Armentrout, Peter Harris, Chuck Wight, Joel Harris, Tom Richmond, Peg Simons, Jack Simons, Greg Owens, Mary Ann White, Peter Armentrout)

 

In 2007, the Chemists went to Poison Lake at the base of Wind River Peak.

 

 

 In 2009, the Chemists again ventured into the Wind River Mts. of Wyoming; this time to near Island Lk. Here, you see Poul Jørgensen, Peg, and Poul's wife Lise on the hike in.

 

 

In 2010, another group of Utah Chemists undertook an adventure into the Wind River Mts of Wyoming.

 

 

In 2011, we went to the Uinta Mts in hopes of climbing King's Pk, but the weather stopped us.

 

In 2012, we returned to the Wind River Mts and went in the Big Sandy Opening to Rapid Lake. 

 

 

 

 

In 2013, we entered the Winds at the Spring Creek Park Trailhead, which is rarely used

To see pictures from hikes in later years, click here.

 

 

 

 

Jack and his wife, Peg, especially enjoy spending time at their home in Brian Head, Ut. from where the photos show below are taken.

 

Looking from our home toward the Brian Head ski area.

 

 

Our home in December, 2002.

 

A red fox standing outside the sunroom of our home.

 

 

 

View from our home, fall 2003

 

Photo of Peg (third from right) and Jack (left) with friends cross-country skiing at Cedar Breaks in 2005

 

On some occasions, Jack's three brothers, come to visit him. Below is a picture of Tom, Bob, Jim, and Jack when they went on a backpacking trip to Wyoming a few years ago.

 

Thus far in my career, I have been fortunate to have had more than sixty Ph.D. students, postdoctoral associates, and visiting scientists associated with my research group. Below, I show you photos of the people who are currently working with me in Utah as well as some of the more frequent visitors shown below include scientists from other nations and researchers with very wide ranging research interests.

Several of my ex graduate students and postdocs and collaborators recently gathered for a reunion. A photo is shown above.

 

Old group photo with Ron Shepard, Judy Ozment, Debashis Mukherjee, Jim Jensen, Jack Zlatko Bacie, Ajit Banerjee, David Chuljian, and Kay Willden

 

 

 

Old group photo with Jerry Boatz, Keld Bak, Ramon Hernandez, Martin Feyereisen, Jack, Maciej Gutowski, Hugh Taylor, Michele Pasker, Xiao Wang, Jon Rusho, Ed Earl, and Jim Anchell

 

 

Old group photo with (front) Jon Rusho, Alex Boldyrev, Poul Jørgensen, Mark Roberson, Jan Linderberg, Michele Pasker, (back) Steve Fetherston, Berta Fernandez, Jeff Nichols, Nick Gonzales, Maciej Gutowski, Jack, Vince Ortiz

 

 

 Jessica Swanson (Postdoc joint with the Voth group), Diane Neff (Ph. D. student), and Sylwia Smuczynska (Visiting Ph. D. student)

are current (2008) group members

 

Dr. Anthony Ketvirtis, currently on leave in Canada, is a postdoctoral associate.

 

 

Professor, Poul.Jørgensen, of Aarhus University was one of my first collaborators when I began my career at Utah and remains

one of my longest-term friends and collaborators.

 

 
 

Professor JanLinderberg, Professor of Theoretical Chemistry, AarhusUniversity, Danmark (also Adjunct Professor of Chemistry at Utah)

John Kenney, III was one of the first Ph.D. students in the group

 

 

Prof. Jeanne McHale, Washington State University, was a Ph. D. student in the group

 

 

 

Prof. Zlatko Bacic, New York University, was a Ph. D. student in the group.

 

Prof. Mike Salazar was a Ph. D. student in the group.

 

Dr. Jerry Boatz, was a postdoc in the group.

 

 

 

Professor Jens Oddershede of the Southern Danish University is currently the Rektor of this University as the photo shown below will suggest.

 

 
 

 

Distinguished Professor Ken Jordan, University of Pittsburgh

 

 

Professor Alex Boldyrev, Utah State University

 

 

Professor Mark Hoffmann, Univesity of North Dakota, was a postdoc in the group.

 

 

Professor Jeppe Olsen, Aarhus University, was a postdoc in the group.

 

 

Dr. Gina Frey, Director, Teaching Center, Washington University, was a Ph D. student in the group.

 

 

Professor Judy Ozment-Payne, Penn State University-Abington, did her Ph. D. degree in the group.

 

 

Professor Sambhu Nath (Sam) Datta, IIT Bombay, was a postdoc in the group.

 

 

Professor Berny Schlegel, Wayne State University
 
 

 

 

 

 

Professor Yngve Öhrn, University of Florida, above skiing at Snowbird in 1996 and with his family at Steamboat in January, 2003.

 
 

Dr. Jeff Nichols, Director, Computer Science and Mathematics, Oak Ridge Natl. Lab 

Dan Goldfield did undergraduate research in the group, but now he is a big guy in the wine industry.

 

Prof. Maciej Gutowski, Professor of Theoretical Chemistry, Heriot-Watt University, Edinburgh, Scotland.
 
 

 
 

Dr. Rick Kendall, Director of the Scientific Computing Group at Oak Ridge National Laboratory, was a Ph. D. student in the group.

 

Professor Ramon Hernandez, Centro de Investigaciones Quimicas, was a Ph. D. student in the group.

 

 

Professor Grzegorz Chalasinski, University of Warsaw, was a postdoc in the group.

 

Egon Nielsen was a postdoc in the group; he now teaches science in Denmark

 

Dr. Esper Dalgaard was a postdoc in the group; he is now a minister in Denmark

 

Dr. Keld Bak was a potdoc in the group; he now teaches science in Denmark

 

Preben Albertsen was a postdoc in the group; he now teaches highschool science in Denmark

 

Dr. Xiao Wang was a postdoc in the group; she now is CEO of a scientific software company.

If you would like to reach me, you could send me an e-mail at simons@chemistry.utah.edu

This web page maintained by Jack Simons