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Jack Simons
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PUBLICATIONS
LIST
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1969 through 2007
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1
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J. Simons, and J. E.
Harriman, First and Second-Order
Density Matrices of Symmetry-Projected Single-Determinant Wavefunctions,
J. Chem. Phys., 51, 296-301 (1969)
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2
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J. Simons, and J. E.
Harriman, Construction of
Approximately N-Representable Density Matrices, Phys.
Rev. A, 2,1034-1046 (1970)
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3
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J. Simons, Construction
of Approximately N-Representable Density Matrices. Comments on Non-Orthogonal
Spin Geminals, Basis Augmentation, and Error Bounds,
Chem. Phys. Lett., 10, 94-98 (1971)
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4
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J. Simons, Direct
Calculation of First- and Second-Order Density Matrices. The Higher RPA
Method, J. Chem. Phys., 55, 1218-1230 (1971)
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5
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J. Simons, The
Effect of Chemical Reaction on Diffusion, Chem. Phys.
Lett., 12, 454-456 (1972)
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6
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J. Simons, Diffusion
of Optically Pumped Molecules as a Tool for Probing the Interaction of
Excited Species, Chem. Phys. Lett., 14, 586-591 (1972)
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7
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J. Simons, The Use of Explicitly
Correlated, Partially Antisymmetric Wave Functions in Atomic and Molecular
Calculations, Int. J. Quant. Chem., VI, 439-448 (1972)
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8
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J. Simons, Energy-shift Theory of
Low-Lying Excited Electronic States of Molecules, J. Chem. Phys., 57,
3787-3792 (1972)
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9
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J. Simons, An Exactly Soluble Kinetic
Equation for a Chemical Reaction:
Evaluation of Several Approximation Schemes, Chem. Phys., 2, 27-40
(1973)
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10
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J. Simons, Equilibrium Concentration
Fluctuations in Open Reactive Systems, Chem. Phys. Lett., 22,
619-621 (1973)
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11
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J. Simons, Direct Analytical
Calculation of First-Order Density Matrix Elements through Third-Order, J. Chem. Phys., 59,
2439-2440 (1973)
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12
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J. Simons, and W. D. Smith, Theory of Electron
Affinities of Small Molecules, J. Chem. Phys., 58, 4899-4907 (1973)
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13
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J. Simons, The Self-Consistent
Determination of the Ion and Neutral Molecule Wavefunctions in a Theory of
Electron Affinities and Ionization Potentials, Chem. Phys. Lett., 25,
122-128 (1974)
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14
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T.–T. Chen, W. D.
Smith, and J. Simons, Theoretical
Studies of Molecular Ions. Vertical Ionization Potentials of the Nitrogen
Molecule, Chem. Phys. Lett., 26, 296-300 (1974)
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15
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W. D. Smith, T.–T.
Chen, and J. Simons, Theoretical
Studies of Molecular Ions. Vertical Detachment Energy of OH–,Chem. Phys. Lett., 27,
499-502 (1974)
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16
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W. D. Smith, T.–T.
Chen, and J. Simons, Theoretical
Studies of Molecular Ions. Vertical Ionization Potentials of Hydrogen
Fluoride, J. Chem. Phys., 61, 2670-2674 (1974)
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17
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R. Imai, T.–T. Chen,
and J. Simons, Direct
Calculation of Density Matrices:
Natural Orbitals and Occupation Numbers of Model Conjugated Molecules, Int. J. Quant. Chem.
Symp., 8, 323-333 (1974)
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18
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K. M. Griffing, and J.
Simons, Theoretical Studies of
Molecular Ions. The Ionization Potential and Electron Affinity of BH, J. Chem. Phys., 62,
535-540 (1975)
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19
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J. Kenney, and J. Simons, Theoretical Studies of
Molecular Ions: BeH–,J. Chem. Phys., 62, 592-599
(1975)
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20
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J. Simons, A Prediction of Anomalous
Behavior in Experimental Photoionization Cross Sections, J. Chem. Phys., 63, 3179-3180
(1975)
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21
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K. Griffing, J. Kenney, J.
Simons, and K. Jordan, Theoretical
Predictions of Stable Negative Ions:
HF–, LiH–, NaH–,J. Chem. Phys., 63,
4073-4075 (1975)
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22
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P. Jørgensen, and J.
Simons, A
Complete Treatment of the Electron Propagator through Third Order, J. Chem. Phys., 63,
5302-5304 (1975)
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23
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T.–T. Chen, J. Simons,
and K. D. Jordan, Analysis
of the Equation-of-Motion Theory of Electron Affinities and Ionization
Potentials, Chem. Phys., 14, 145-158 (1976)
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24
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J. Simons, Quantum Chemistry, J. Chem. Ed., 53,
A134-A136 (1976)
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25
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J. Simons, and P.
Jørgensen, Perturbative
Solution of Equations of Motion for Excitation and Ionization Processes, J. Chem. Phys., 64,
1413-1418 (1976)
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26
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K. D. Jordan, and J. Simons,
Theoretical Studies of
Molecular Ions: Be2–,J. Chem. Phys., 65, 1601-1602
(1976)
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27
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K. Griffing, and J. Simons, Theoretical Studies of
Molecular Ions. Ionization Potentials of CN– and BO–,J. Chem. Phys., 64,
3610-3614 (1976)
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28
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J. Simons, The Electron Propagator and
Superoperator Resolvent, J. Chem. Phys., 64, 4541-4543 (1976)
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29
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E. Andersen, and J. Simons, A Calculation of the
Electron Affinity of the Lithium Molecule, J. Chem. Phys., 64,
4548-4550 (1976)
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30
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K. D. Jordan, K. M.
Griffing, J. Kenney, E. L. Andersen, and J. Simons, Theoretical Study of Stable
Negative Ions of Polar Molecules: NaH–, LiH–,
LiF–, BeO–, J. Chem. Phys., 64, 4730-4740 (1976)
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31
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E. Andersen, and J. Simons, A Calculation of the
Photodetachment Energy of NH2–,J. Chem. Phys., 65,
5393-5397 (1976)
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32
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R. P. Blickensderfer, W. H.
Breckenridge, and J. Simons, The Diffusion Theory of Imprisonment
of Atomic Resonance Radiation at Low Opacities, J. Phys. Chem., 80,
653-659 (1976)
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33
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J. Simons, Theoretical Studies of
Negative Molecular Ions, Ann. Rev. Phys. Chem., 28, 15-45 (1977)
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34
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J. F. Liebman, D. L. Yeager,
and J. Simons, A
Simple Approach to Predicting Resonance Levels, Chem. Phys. Lett., 48,
227-232 (1977)
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35
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J. Simons, A Note on Differences
Between Operator-Level and Function-Level Equations of Motion, Int. J. Quant. Chem., XII,
227-229 (1977)
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36
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J. Simons, A Survey of Some Theoretical
Studies of Negative Ions, Int. J. Quant. Chem., XI, 971-978 (1977)
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37
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J. McHale, and J. Simons, Excess Electrons in
Condensed Media. A Model for Migration in Dilute Molecular Solutions, J. Chem. Phys., 67,
389-398 (1977)
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38
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E. Andersen, and J. Simons, An Analysis of the Natural
Orbital Theory of Ionization Potentials, J. Chem. Phys., 69,
1067-1069 (1977)
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39
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K. D. Jordan, and J. Simons,
Electronic Structure of
Small Metal Clusters. I. Anions
of Be2, Be3, and Be4, J. Chem. Phys., 67,
4027-4037 (1977)
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40
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E. Andersen, and J. Simons, A Calculation of the
Electron Detachment Energy of NO2–,J. Chem. Phys., 66,
2427-2430 (1977)
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41
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E. Dalgaard, and J. Simons, Equations-of-Motion
Formulation of Many-Body Perturbation Theory, J. Phys. B: Atom. Molec. Phys., 10, 2767-2779 (1977)
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42
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J. Simons, An Observation Concerning
Electronically Excited Retinal, Proc. Natl. Acad. Sci. USA, 74, 3375-3376
(1977)
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43
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J. Simons, Nature of the Autodetaching
Sub 2P1/2 Threshold states of the Alkali Anions, Int. J. Quant. Chem., XIV,
333-336 (1978)
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44
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J. Simons, Dynamics of Molecules in
Contact with an External Medium at Equilibrium, Int. J. Quant. Chem.,
XIII, 553-562 (1978)
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45
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A. Banerjee, R. Shepard, and
J. Simons, One-Particle
Green's Function with Multiconfiguration Reference States, Int. J. Quant. Chem.
Symp., 12, 389-404 (1978)
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46
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J. W. Kenney, III, J.
Simons, G. D. Purvis, and R. J. Bartlett, Low-Lying Electronic States
of Unsaturated Carbenes.
Comparison with Methylene, J. Am. Chem. Soc., 100, 6930-6936 (1978)
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47
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A. Banerjee, and J. Simons, Excess Electrons in
Condensed Media: Theory of Optical Absorption Spectrum in Molecular Solutions, J. Chem. Phys., 68,
415-432 (1978)
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48
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J. McHale, A. Banerjee, and
J. Simons, J. Spectroscopy
of Binary Solutions. The Benzene-Iodine Charge-Transfer Spectrum, Chem. Phys., 69, 1406-1417
(1978)
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49
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J. McHale, and J. Simons, Diffusion of Excess
Electrons in One- and Two-Component Molecular Solutions. A Theoretical Model, J. Chem. Phys., 68,
1695-1700 (1978)
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50
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R. Shepard, K. D. Jordan,
and J. Simons, Electronic
Structure of Small Metal Clusters. II. Anions of Li2, LiNa, and Na2, J. Chem. Phys., 69,
1788-1789 (1978)
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51
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A. Banerjee, and J. Simons, Electronic Spectroscopy in
Condensed Media: Spectra of Styrene and Cyclooctatetraene Anions, J. Chem. Phys., 69,
5538-5544 (1978)
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52
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J. Simons, Theoretical Studies of
Negative Molecular Ions, Theoretical Chemistry: Advances and Perspectives,
Vol.3, Academic Press Inc. (1978)
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53
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A. Banerjee, J. W. Kenney,
III and J. Simons, Polarization
Green's Function with Multiconfiguration Self-Consistent-Field Reference
States, Int. J. Quant. Chem., XVI, 1209-1237 (1979)
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54
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R. Shepard, A. Banerjee, and
J. Simons, Electronic
Structure of the Lowest 1A1 and 3B1
States of Cyclopropenylidene, J. Amer. Chem. Soc., 101, 6174-6178 (1979)
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55
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A. Banerjee, and J. Simons, Electronic Spectroscopy in
Condensed Media: The Lowest n-π* Transition of the Solvated Nitrite
Anion, J. Chem. Phys., 101, 60-67 (1979)
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56
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B. K. Janousek, J. I. Brauman,
and J. Simons, An
Experimental and Theoretical Determination of the Electron Affinity of the
Ethynyl Radical, HC2, J. Chem. Phys., 71, 2057-2061 (1979)
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57
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J. McHale, and J. Simons, Line shapes of
Charge-Transfer Spectra, J. Chem. Phys., 70, 4974-4981 (1979)
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58
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J. Simons, The Complex Coordinate
Rotation Method and Exterior Scaling:
A Simple Example, Int. J. Quant. Chem. Symp., 14, 113-121 (1980)
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59
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R. Shepard, and J. Simons, Multiconfigurational Wavefunction
Optimization Using the Unitary Group Method, Int. J. Quant. Chem.
Symp., 14, 211-228 (1980)
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60
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R. Shepard, and J. Simons, The Electronic Structure of
Singlet Cyclopentadienylidene, Int. J. Quant. Chem. Symp., 14, 349-353
(1980)
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61
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Z. Bacic, and J. Simons, Application of the
Coordinate Rotation Method to Metastable Atom- Diatom Scattering Resonances, Int. J. Quant. Chem.
Symp., 14, 467-475 (1980)
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