Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals

Richard L. Martin; P. Jeffrey Hay

doi:10.1063/1.442621

Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals

The Journal of Chemical Physics ◽

10.1063/1.442621 ◽

1981 ◽

Vol 75 (9) ◽

pp. 4539-4545 ◽

Cited By ~ 191

Author(s):

Richard L. Martin ◽

P. Jeffrey Hay

Keyword(s):

Transition Metals ◽

Ionization Potentials ◽

Excitation Energies

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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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Electron affinities, excitation energies and ionization potentials of the transition metals (I) Sc and Ti

Theoretical Chemistry Accounts ◽

10.1007/s002140050333 ◽

1998 ◽

Vol 99 (4) ◽

pp. 248-254 ◽

Cited By ~ 7

Author(s):

Nobuaki Miura ◽

Takeshi Noro ◽

Fukashi Sasaki ◽

You Osanai

Keyword(s):

Transition Metals ◽

Ionization Potentials ◽

Electron Affinities ◽

Excitation Energies

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Density-functional calculations of field-dependent ionization potentials and excitation energies of aromatic molecules

Chemical Physics ◽

10.1016/j.chemphys.2014.11.023 ◽

2015 ◽

Vol 447 ◽

pp. 22-29 ◽

Cited By ~ 3

Author(s):

Nazanin Davari ◽

Per-Olof Åstrand ◽

Mikael Unge

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Ionization Potentials ◽

Excitation Energies ◽

Aromatic Molecules ◽

Field Dependent

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Assessment of Density Functional Theory Methods for the Computation of Heats of Formation and Ionization Potentials of Systems Containing Third Row Transition Metals

The Journal of Physical Chemistry A ◽

10.1021/jp0705931 ◽

2007 ◽

Vol 111 (27) ◽

pp. 6044-6053 ◽

Cited By ~ 73

Author(s):

Kevin E. Riley ◽

Kenneth M. Merz

Keyword(s):

Density Functional Theory ◽

Transition Metals ◽

Density Functional ◽

Ionization Potentials ◽

Heats Of Formation ◽

Functional Theory

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ChemInform Abstract: ON THE CORRELATION BETWEEN IONIZATION POTENTIALS AND EXCITATION ENERGIES PART 3, PYRAZINE

Chemischer Informationsdienst ◽

10.1002/chin.197410096 ◽

1974 ◽

Vol 5 (10) ◽

pp. no-no

Author(s):

EDWIN HASELBACH ◽

ZUZANNA LANYIOVA ◽

MICHEL ROSSI

Keyword(s):

Ionization Potentials ◽

Excitation Energies

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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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Summary Abstract: Comparison of L3‐shell excitation energies of 3d transition metals obtained by XPS, AEAPS, and EELS

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films ◽

10.1116/1.572520 ◽

1984 ◽

Vol 2 (2) ◽

pp. 840-841 ◽

Cited By ~ 4

Author(s):

N. E. Erickson ◽

C. J. Powell

Keyword(s):

Transition Metals ◽

Excitation Energies

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Highly correlated systems. Excitation energies of first row transition metals Sc–Cu

The Journal of Chemical Physics ◽

10.1063/1.457230 ◽

1989 ◽

Vol 91 (2) ◽

pp. 1062-1065 ◽

Cited By ~ 670

Author(s):

Krishnan Raghavachari ◽

Gary W. Trucks

Keyword(s):

Transition Metals ◽

Excitation Energies ◽

Correlated Systems ◽

Highly Correlated

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ChemInform Abstract: C60 and Its Ions: Electronic Structure, Ionization Potentials, and Excitation Energies

ChemInform ◽

10.1002/chin.199207002 ◽

2010 ◽

Vol 23 (7) ◽

pp. no-no

Author(s):

A. H. H. CHANG ◽

W. C. ERMLER ◽

R. M. PITZER

Keyword(s):

Electronic Structure ◽

Ionization Potentials ◽

Excitation Energies

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Density functional calculations of excitation energies and oscillator strengths for and excitations and ionization potentials in carbonyl containing molecules

Chemical Physics ◽

10.1016/0301-0104(94)00347-d ◽

1995 ◽

Vol 191 (1-3) ◽

pp. 141-154 ◽

Cited By ~ 38

Author(s):

M. Stener ◽

A. Lisini ◽

P. Decleva

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Ionization Potentials ◽

Oscillator Strengths ◽

Excitation Energies

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