Use of ionization potentials, electron affinities and singlet-triplet excitation energies for the estimation of reaction barriers

Vernon D. Parker; Kishan L. Handoo; Bjorn Reitstoen

doi:10.1021/ja00016a044

Use of ionization potentials, electron affinities and singlet-triplet excitation energies for the estimation of reaction barriers

Journal of the American Chemical Society ◽

10.1021/ja00016a044 ◽

1991 ◽

Vol 113 (16) ◽

pp. 6218-6222 ◽

Cited By ~ 6

Author(s):

Vernon D. Parker ◽

Kishan L. Handoo ◽

Bjorn Reitstoen

Keyword(s):

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies ◽

Triplet Excitation ◽

Reaction Barriers

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Calculation of singlet and triplet excitation energies, ionization potentials, and electron affinities of closed-shell systems by many-body Rayleigh-Schrödinger perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1680927 ◽

1974 ◽

Vol 60 (11) ◽

pp. 4483-4487 ◽

Cited By ~ 40

Author(s):

Vlado Kvasnička ◽

Ivan Hubač

Keyword(s):

Perturbation Theory ◽

Closed Shell ◽

Ionization Potentials ◽

Electron Affinities ◽

Many Body ◽

Excitation Energies ◽

Triplet Excitation ◽

Schrödinger Perturbation

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Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers

The Journal of Chemical Physics ◽

10.1063/1.4790626 ◽

2013 ◽

Vol 138 (7) ◽

pp. 074101 ◽

Cited By ~ 13

Author(s):

Ariana Beste ◽

Álvaro Vázquez-Mayagoitia ◽

J. V. Ortiz

Keyword(s):

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies ◽

Occupation Numbers

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Analysis and Evaluation of Ionization Potentials, Electron Affinities, and Excitation Energies by the Equations of Motion-Green's Function Method

Advances in Chemical Physics ◽

10.1002/9780470142684.ch1 ◽

2007 ◽

pp. 1-69 ◽

Cited By ~ 151

Author(s):

Michael F. Herman ◽

Karl F. Freed ◽

D. L. Yeager

Keyword(s):

Green’S Function ◽

Green's Function ◽

Function Method ◽

Equations Of Motion ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies ◽

Green’S Function Method ◽

Analysis And Evaluation

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Ionization Potentials, Electron Affinities, Resonance Excitation Energies, Oscillator Strengths, And Ionic Radii of Element Uus (Z= 117) and Astatine

The Journal of Physical Chemistry A ◽

10.1021/jp107411s ◽

2010 ◽

Vol 114 (51) ◽

pp. 13388-13394 ◽

Cited By ~ 20

Author(s):

Zhiwei Chang ◽

Jiguang Li ◽

Chenzhong Dong

Keyword(s):

Ionization Potentials ◽

Oscillator Strengths ◽

Resonance Excitation ◽

Electron Affinities ◽

Excitation Energies ◽

Ionic Radii

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Temporary negative ions of methyl-substituted ethylenes: trends in the electron affinities, ionization potentials, and excitation energies

Journal of the American Chemical Society ◽

10.1021/ja00542a053 ◽

1980 ◽

Vol 102 (22) ◽

pp. 6882-6883 ◽

Cited By ~ 22

Author(s):

K. D. Jordan ◽

P. D. Burrow

Keyword(s):

Negative Ions ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies

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Application of the independent electron pair approach to the calculation of excitation energies, ionization potentials, and electron affinities of first row atoms

Theoretica Chimica Acta ◽

10.1007/bf00963469 ◽

1975 ◽

Vol 38 (4) ◽

pp. 303-309 ◽

Cited By ~ 10

Author(s):

Volker Staemmler ◽

Martin Jungen

Keyword(s):

Electron Pair ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies

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Multiconfigurational Green’s Function (Propagator) Techniques for Excitation Energies, Ionization Potentials, and Electron Affinities: An Overview

Applied Many-Body Methods in Spectroscopy and Electronic Structure ◽

10.1007/978-1-4757-9256-0_5 ◽

1992 ◽

pp. 133-161 ◽

Cited By ~ 9

Author(s):

Danny L. Yeager

Keyword(s):

Green’S Function ◽

Green's Function ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies

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Green's function methods for calculating ionization potentials, electron affinities, and excitation energies

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.38 ◽

2011 ◽

Vol 1 (3) ◽

pp. 377-387 ◽

Cited By ~ 45

Author(s):

David Danovich

Keyword(s):

Green’S Function ◽

Green's Function ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies

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Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

The Journal of Chemical Physics ◽

10.1063/1.2335444 ◽

2006 ◽

Vol 125 (7) ◽

pp. 074110 ◽

Cited By ~ 159

Author(s):

Nikolai B. Balabanov ◽

Kirk A. Peterson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Ionization Potentials ◽

Basis Set ◽

Coupled Cluster ◽

Electron Affinities ◽

Excitation Energies ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Multireference Methods

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Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn

Theoretical Chemistry Accounts ◽

10.1007/s002140000234 ◽

2001 ◽

Vol 105 (6) ◽

pp. 437-445 ◽

Cited By ~ 12

Author(s):

You Osanai ◽

Hirotake Ishikawa ◽

Nobuaki Miura ◽

Takeshi Noro

Keyword(s):

Transition Metals ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies

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