Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

Sundaram Arulmozhiraja; Michelle L. Coote; Jun-ya Hasegawa

doi:10.1063/1.4935578

Electronic spectra of azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study

The Journal of Chemical Physics ◽

10.1063/1.4935578 ◽

2015 ◽

Vol 143 (20) ◽

pp. 204304 ◽

Cited By ~ 2

Author(s):

Sundaram Arulmozhiraja ◽

Michelle L. Coote ◽

Jun-ya Hasegawa

Keyword(s):

Excited State ◽

Configuration Interaction ◽

Electronic Spectra ◽

Interaction Study ◽

Cluster Configuration ◽

State Mixing

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Investigation of the Electronic Spectra and Excited-State Geometries of Poly(para-phenylene vinylene) (PPV) and Poly(para-phenylene) (PP) by the Symmetry-Adapted Cluster Configuration Interaction (SAC-CI) Method

The Journal of Physical Chemistry A ◽

10.1021/jp068441d ◽

2007 ◽

Vol 111 (25) ◽

pp. 5473-5481 ◽

Cited By ~ 23

Author(s):

Biswajit Saha ◽

Masahiro Ehara ◽

Hiroshi Nakatsuji

Keyword(s):

Excited State ◽

Configuration Interaction ◽

Electronic Spectra ◽

Phenylene Vinylene ◽

Cluster Configuration

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Electronic spectra and photodissociation of vinyl chloride: A symmetry-adapted cluster configuration interaction study

The Journal of Chemical Physics ◽

10.1063/1.2162539 ◽

2006 ◽

Vol 124 (3) ◽

pp. 034312 ◽

Cited By ~ 10

Author(s):

Sundaram Arulmozhiraja ◽

Ryoichi Fukuda ◽

Masahiro Ehara ◽

Hiroshi Nakatsuji

Keyword(s):

Vinyl Chloride ◽

Configuration Interaction ◽

Electronic Spectra ◽

Interaction Study ◽

Cluster Configuration

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Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster-configuration interaction study

International Journal of Quantum Chemistry ◽

10.1002/qua.10037 ◽

2002 ◽

Vol 87 (2) ◽

pp. 81-88 ◽

Cited By ~ 2

Author(s):

A. K. Das ◽

M. Ehara ◽

H. Nakatsuji

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Interaction Study ◽

Cluster Configuration

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A Comparative ab Initio Multireference Single and Double Excitation Configuration Interaction Study of the Electronic Spectra of Low-Lying Linear and Cyclic C5H Isomers

The Journal of Physical Chemistry A ◽

10.1021/jp021374c ◽

2002 ◽

Vol 106 (35) ◽

pp. 8201-8206 ◽

Cited By ~ 13

Author(s):

Jan Haubrich ◽

Max Mühlhäuser ◽

Sigrid D. Peyerimhoff

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Electronic Spectra ◽

Interaction Study ◽

Double Excitation

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Multireference Configuration Interaction Study of the Vibronic Transitions and Photodissociation of Vinyl Bromide and Vinyl Chloride Radical Cations in the Second Excited State

The Journal of Physical Chemistry A ◽

10.1021/jp9121722 ◽

2010 ◽

Vol 114 (30) ◽

pp. 7937-7944 ◽

Cited By ~ 1

Author(s):

Makoto Yamaguchi

Keyword(s):

Excited State ◽

Vinyl Chloride ◽

Configuration Interaction ◽

Radical Cations ◽

Interaction Study ◽

Vinyl Bromide ◽

Vibronic Transitions

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Ionized and excited states of ferrocene: Symmetry adapted cluster–configuration–interaction study

The Journal of Chemical Physics ◽

10.1063/1.1504709 ◽

2002 ◽

Vol 117 (14) ◽

pp. 6533-6537 ◽

Cited By ~ 27

Author(s):

Kazuya Ishimura ◽

Masahiko Hada ◽

Hiroshi Nakatsuji

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Interaction Study ◽

Cluster Configuration

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Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster–configuration interaction method. I. HAX-type molecules

The Journal of Chemical Physics ◽

10.1063/1.3617233 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044316 ◽

Cited By ~ 9

Author(s):

Masahiro Ehara ◽

Fumito Oyagi ◽

Yoko Abe ◽

Ryoichi Fukuda ◽

Hiroshi Nakatsuji

Keyword(s):

Excited State ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration

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Theoretical study of valence photoelectron spectra of Re(CO)5X (X=Cl, Br, and I): A spin-orbit DK3 symmetry-adapted cluster/symmetry-adapted cluster-configuration interaction study

The Journal of Chemical Physics ◽

10.1063/1.2206186 ◽

2006 ◽

Vol 124 (22) ◽

pp. 224307 ◽

Cited By ~ 6

Author(s):

Takahito Nakajima ◽

Shintaro Hane ◽

Kimihiko Hirao

Keyword(s):

Configuration Interaction ◽

Theoretical Study ◽

Photoelectron Spectra ◽

Spin Orbit ◽

Interaction Study ◽

Cluster Configuration

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Symmetry adapted cluster‐configuration interaction study on the excited and ionized states of TiBr4 and TiI4

The Journal of Chemical Physics ◽

10.1063/1.468259 ◽

1994 ◽

Vol 101 (9) ◽

pp. 7658-7671 ◽

Cited By ~ 36

Author(s):

Hiroshi Nakatsuji ◽

Masahiro Ehara

Keyword(s):

Configuration Interaction ◽

Interaction Study ◽

Cluster Configuration

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Symmetry-adapted-cluster configuration interaction study of the doublet states of HCl+: Potential energy curves, dipole moments, and transition dipole moments

The Journal of Chemical Physics ◽

10.1063/1.2710260 ◽

2007 ◽

Vol 126 (12) ◽

pp. 124321 ◽

Cited By ~ 9

Author(s):

Valerij S. Gurin ◽

Mikhail V. Korolkov ◽

Vitaly E. Matulis ◽

Sergei K. Rakhmanov

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Dipole Moments ◽

Potential Energy Curves ◽

Interaction Study ◽

Transition Dipole ◽

Transition Dipole Moments ◽

Cluster Configuration

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