Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes

Ajitha Devarajan; Alexander V. Gaenko; Yuri G. Khait; Mark R. Hoffmann

doi:10.1021/jp077702w

Generalized van Vleck Perturbation Theory (GVVPT2) Study of the Excited States of Benzene and the Azabenzenes

The Journal of Physical Chemistry A ◽

10.1021/jp077702w ◽

2008 ◽

Vol 112 (12) ◽

pp. 2677-2682 ◽

Cited By ~ 14

Author(s):

Ajitha Devarajan ◽

Alexander V. Gaenko ◽

Yuri G. Khait ◽

Mark R. Hoffmann

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Van Vleck

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Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C2

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.01.036 ◽

2006 ◽

Vol 771 (1-3) ◽

pp. 73-78 ◽

Cited By ~ 3

Author(s):

Wanyi Jiang ◽

Yuriy G. Khait ◽

Mark R. Hoffmann

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Third Order ◽

Van Vleck

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Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp1019872 ◽

2010 ◽

Vol 114 (47) ◽

pp. 12363-12368 ◽

Cited By ~ 11

Author(s):

Tetsuya Sakata ◽

Yukio Kawashima ◽

Haruyuki Nakano

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Multireference Perturbation Theory

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Infrared vibrational spectra and absolute intensities of fundamental bands of bis(trifluoromethyl)ketene: Ab initio interpretation using the second order operator Van Vleck perturbation theory

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2021.107952 ◽

2021 ◽

Vol 276 ◽

pp. 107952

Author(s):

Sergey V. Krasnoshchekov ◽

Vladimir B. Laptev ◽

Ivan K. Gainullin

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Second Order ◽

Order Operator ◽

Absolute Intensities ◽

Van Vleck

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Diagrammatic perturbation theory: the contribution of triply excited states to correlation energies

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/13/7/525 ◽

1980 ◽

Vol 13 (7) ◽

pp. 1505-1505 ◽

Cited By ~ 7

Author(s):

S Wilson ◽

V R Saunders

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Diagrammatic Perturbation Theory

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The role of atomic excited states of Au on N2O capture and activation: A multireference second-order perturbation theory study

The Journal of Chemical Physics ◽

10.1063/1.3521269 ◽

2010 ◽

Vol 133 (24) ◽

pp. 244306 ◽

Cited By ~ 4

Author(s):

Oscar Olvera-Neria ◽

Virineya Bertin ◽

Enrique Poulain

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_23 ◽

2015 ◽

pp. 189-197

Author(s):

V. N. Glushkov ◽

X. Assfeld

Keyword(s):

Perturbation Theory ◽

Excited States ◽

High Spin ◽

Open Shell ◽

Hartree Fock

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Theoretical Calculation of Core-Excited States along Dissociative Pathways beyond Second-Order Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00884 ◽

2021 ◽

Author(s):

Meng Huang ◽

Chenyang Li ◽

Francesco A. Evangelista

Keyword(s):

Perturbation Theory ◽

Theoretical Calculation ◽

Excited States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Van Vleck Perturbation Theory

Radiation Effects ◽

10.1016/b978-0-12-121150-9.50017-4 ◽

1977 ◽

pp. 253-255

Keyword(s):

Perturbation Theory ◽

Van Vleck

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The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.5133746 ◽

2020 ◽

Vol 152 (1) ◽

pp. 014109 ◽

Cited By ~ 3

Author(s):

Lucas Lang ◽

Kantharuban Sivalingam ◽

Frank Neese

Keyword(s):

Perturbation Theory ◽

Van Vleck

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Multireference Generalized Van Vleck Perturbation Theory (GVVPT2) Study of the NCO + HCNO Reaction: Insight into Intermediates†

The Journal of Physical Chemistry A ◽

10.1021/jp102051p ◽

2010 ◽

Vol 114 (33) ◽

pp. 8831-8836 ◽

Cited By ~ 6

Author(s):

Yvonne E. Bongfen Mbote ◽

Yuriy G. Khait ◽

Cynthia Hardel ◽

Mark R. Hoffmann

Keyword(s):

Perturbation Theory ◽

Van Vleck ◽

Insight Into

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