State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

Uğur Bozkaya; Aslı Ünal

doi:10.1021/acs.jpca.8b01851

State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b01851 ◽

2018 ◽

Vol 122 (17) ◽

pp. 4375-4380 ◽

Cited By ~ 4

Author(s):

Uğur Bozkaya ◽

Aslı Ünal

Keyword(s):

State Of The Art ◽

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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Calculation of vertical ionization potentials of hydrogen persulfide by perturbation corrections to Koopmans' theorem

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(85)85004-1 ◽

1985 ◽

Vol 133 ◽

pp. 37-44 ◽

Cited By ~ 1

Author(s):

Lek Chantranupong ◽

Delano P. Chong

Keyword(s):

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials ◽

Hydrogen Persulfide

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Calculation of vertical ionization potentials of difluoramine by perturbation corrections to koopmans' theorem

Chemical Physics Letters ◽

10.1016/0009-2614(80)80285-5 ◽

1980 ◽

Vol 72 (2) ◽

pp. 252-255 ◽

Cited By ~ 6

Author(s):

Tsutomu Minato ◽

Delano P. Chong

Keyword(s):

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by perturbation corrections to Koopmans' theorem

Chemical Physics Letters ◽

10.1016/0009-2614(82)80176-0 ◽

1982 ◽

Vol 86 (5-6) ◽

pp. 487-490 ◽

Cited By ~ 9

Author(s):

Stephen R. Langhoff ◽

Delano P. Chong

Keyword(s):

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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ChemInform Abstract: METHYL- AND DIMETHYLKETENE: HE I PHOTOELECTRON SPECTRA AND VERTICAL IONIZATION POTENTIALS CALCULATED BY USING PERTURBATION CORRECTIONS TO KOOPMANS′ THEOREM

Chemischer Informationsdienst ◽

10.1002/chin.198431038 ◽

1984 ◽

Vol 15 (31) ◽

Author(s):

D. P. CHONG ◽

N. P. C. WESTWOOD ◽

S. R. LANGHOFF

Keyword(s):

Ionization Potentials ◽

Photoelectron Spectra ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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The extended Koopmans’ theorem: Vertical ionization potentials from natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/1.4709769 ◽

2012 ◽

Vol 136 (17) ◽

pp. 174116 ◽

Cited By ~ 30

Author(s):

Mario Piris ◽

Jon M. Matxain ◽

Xabier Lopez ◽

Jesus M. Ugalde

Keyword(s):

Ionization Potentials ◽

Natural Orbital ◽

Functional Theory ◽

Koopmans Theorem ◽

Vertical Ionization Potentials ◽

Natural Orbital Functional Theory

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Calculation of the vertical ionization potentials of XBO and XBS molecules (X = H, F and Cl) by perturbation corrections to Koopmans' theorem

Journal of Molecular Structure ◽

10.1016/0022-2860(83)90085-6 ◽

1983 ◽

Vol 100 ◽

pp. 87-94 ◽

Cited By ~ 16

Author(s):

D.C. Frost ◽

C. Kirby ◽

W.M. Lau ◽

C.A. McDowell ◽

N.P.C. Westwood

Keyword(s):

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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Calculation of vertical ionization potentials of hydrogen peroxide by perturbation corrections to Koopmans' theorem

Canadian Journal of Chemistry ◽

10.1139/v83-096 ◽

1983 ◽

Vol 61 (3) ◽

pp. 550-552 ◽

Cited By ~ 8

Author(s):

Tsutomu Minato ◽

Delano P. Chong

Keyword(s):

Hydrogen Peroxide ◽

Lone Pair ◽

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials ◽

Lone Pair Interactions ◽

Pair Interactions

Vertical ionization potentials (VIP's) of hydrogen peroxide are calculated by perturbation corrections to Koopmans' theorem and its conformation is investigated on the basis of the calculated VIP's. The calculated VIP's compare well with the observed values. The analysis based on the VIP's gives a reasonable conformation, although the energy-optimizing procedure cannot reproduce the skew conformation. The lone pair – lone pair interactions are also discussed.

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The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem

Chemical Physics Letters ◽

10.1016/0009-2614(74)85369-8 ◽

1974 ◽

Vol 25 (4) ◽

pp. 568-570 ◽

Cited By ~ 28

Author(s):

Delano P. Chong ◽

F.Geoffrey Herring ◽

Denis McWilliams

Keyword(s):

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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Methyl- and dimethylketene: He I photoelectron spectra and vertical ionization potentials calculated by using perturbation corrections to Koopmans' theorem

The Journal of Physical Chemistry ◽

10.1021/j150652a007 ◽

1984 ◽

Vol 88 (8) ◽

pp. 1479-1481 ◽

Cited By ~ 2

Author(s):

D. P. Chong ◽

N. P. C. Westwood ◽

S. R. Langhoff

Keyword(s):

Ionization Potentials ◽

Photoelectron Spectra ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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Calculation of vertical ionization potentials of ketene by perturbation corrections to Koopmans' theorem

Theoretica Chimica Acta ◽

10.1007/bf00550190 ◽

1978 ◽

Vol 50 (2) ◽

pp. 181-184 ◽

Cited By ~ 5

Author(s):

D. P. Chong

Keyword(s):

Ionization Potentials ◽

Koopmans Theorem ◽

Vertical Ionization Potentials

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