Theoretical investigation of the energy, structure, vibrational frequencies, and infrared intensities of low-lying electronic states of the symmetric azacyclopentadienylidenes

Jaume Farras; Santiago Olivella; Albert Sole; Jaume Vilarrasa

doi:10.1021/j100179a025

Theoretical investigation of the energy, structure, vibrational frequencies, and infrared intensities of low-lying electronic states of the symmetric azacyclopentadienylidenes

The Journal of Physical Chemistry ◽

10.1021/j100179a025 ◽

1991 ◽

Vol 95 (26) ◽

pp. 10623-10630 ◽

Cited By ~ 3

Author(s):

Jaume Farras ◽

Santiago Olivella ◽

Albert Sole ◽

Jaume Vilarrasa

Keyword(s):

Theoretical Investigation ◽

Electronic States ◽

Vibrational Frequencies ◽

Energy Structure ◽

Infrared Intensities

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The electronic spectrum of s‐tetrazine: Structures and vibrational frequencies of the ground and excited electronic states

The Journal of Chemical Physics ◽

10.1063/1.452999 ◽

1987 ◽

Vol 87 (6) ◽

pp. 3539-3556 ◽

Cited By ~ 24

Author(s):

Andrew C. Scheiner ◽

Henry F. Schaefer

Keyword(s):

Electronic Spectrum ◽

Electronic States ◽

Vibrational Frequencies ◽

Excited Electronic States

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Molecular geometry, vibrational frequencies, infrared intensities and CN effective bond charges in a series of simple nitrile compounds: HF/6–31+G(d,p) molecular orbital study

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00140-3 ◽

1997 ◽

Vol 436-437 ◽

pp. 427-433 ◽

Cited By ~ 6

Author(s):

Todor Dudev ◽

Petia Bobadova-Parvanova ◽

Daniela Pencheva ◽

Boris Galabov

Keyword(s):

Molecular Orbital ◽

Molecular Geometry ◽

Vibrational Frequencies ◽

Molecular Orbital Study ◽

Orbital Study ◽

Infrared Intensities

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Quantum Chemical Calculations of C60 Vibrational Frequencies and Electronic States

Chemical Physics of Intercalation II - NATO ASI Series ◽

10.1007/978-1-4615-2850-0_12 ◽

1993 ◽

pp. 201-208

Author(s):

Fabrizia Negri ◽

Giorgio Orlandi ◽

Francesco Zerbetto

Keyword(s):

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Electronic States ◽

Vibrational Frequencies

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A theoretical investigation of the two lowest electronic states of HC2NC+

Chemical Physics Letters ◽

10.1016/0009-2614(92)87030-s ◽

1992 ◽

Vol 199 (5) ◽

pp. 475-481 ◽

Cited By ~ 2

Author(s):

M. Horn ◽

P. Botschwina ◽

R. Oswald

Keyword(s):

Theoretical Investigation ◽

Electronic States

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Theoretical investigation of structures and electronic states of a series of phenyl-capped oligothiophenes

Comptes Rendus Chimie ◽

10.1016/j.crci.2013.11.001 ◽

2014 ◽

Vol 17 (10) ◽

pp. 1034-1040 ◽

Cited By ~ 6

Author(s):

Hossein Nikoofard ◽

Mohamad Gholami

Keyword(s):

Theoretical Investigation ◽

Electronic States

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Electronic States of p-Benzoquinone. III. Calculation of the Out-of-plane Vibrational Frequencies in the Ground Electronic State

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.31.728 ◽

1958 ◽

Vol 31 (6) ◽

pp. 728-733 ◽

Cited By ~ 17

Author(s):

Tosinobu Anno ◽

Akira Sadô

Keyword(s):

Electronic State ◽

Electronic States ◽

Vibrational Frequencies ◽

Ground Electronic State ◽

Out Of Plane

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Ground-State Reversal by Matrix Interaction: Electronic States and Vibrational Frequencies of CUO in Solid Argon and Neon

Angewandte Chemie International Edition ◽

10.1002/1521-3773(20001215)39:24<4565::aid-anie4565>3.0.co;2-r ◽

2000 ◽

Vol 39 (24) ◽

pp. 4565-4567 ◽

Cited By ~ 17

Author(s):

Lester Andrews ◽

Binyong Liang ◽

Jun Li ◽

Bruce E. Bursten

Keyword(s):

Ground State ◽

Electronic States ◽

Vibrational Frequencies ◽

Matrix Interaction ◽

Solid Argon

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Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

Chemical Physics Letters ◽

10.1016/0009-2614(86)85106-5 ◽

1986 ◽

Vol 126 (1) ◽

pp. 1-6 ◽

Cited By ~ 24

Author(s):

J.Stephen Binkley ◽

Michael J. Frisch ◽

Henry F. Schaefer

Keyword(s):

Theoretical Study ◽

Vibrational Frequencies ◽

Hartree Fock ◽

Infrared Intensities

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High resolution photoelectron imaging of UO− and UO2− and the low-lying electronic states and vibrational frequencies of UO and UO2

The Journal of Chemical Physics ◽

10.1063/1.4904269 ◽

2014 ◽

Vol 141 (24) ◽

pp. 244302 ◽

Cited By ~ 9

Author(s):

Joseph Czekner ◽

Gary V. Lopez ◽

Lai-Sheng Wang

Keyword(s):

High Resolution ◽

Electronic States ◽

Vibrational Frequencies ◽

Photoelectron Imaging

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Theoretical investigation of the eight low-lying electronic states of thecis- andtrans-nitric oxide dimers and its isomerization using multiconfigurational second-order perturbation theory (CASPT2)

The Journal of Chemical Physics ◽

10.1063/1.481234 ◽

2000 ◽

Vol 112 (15) ◽

pp. 6608-6624 ◽

Cited By ~ 55

Author(s):

R. Sayós ◽

R. Valero ◽

J. M. Anglada ◽

Miguel González

Keyword(s):

Nitric Oxide ◽

Perturbation Theory ◽

Theoretical Investigation ◽

Electronic States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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