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

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Ehara, Masahiro ^a   Oyagi, Fumito ^b   Abe, Yoko ^b   Fukuda, Ryoichi ^a   Nakatsuji, Hiroshi ^b,c,d  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c Quantum Chemistry Research Institute Kyoto   (Japan)

^d JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONICITIES; CLUSTER-CONFIGURATION INTERACTION; EMISSION SPECTRUMS; ENERGY GRADIENTS; EQUILIBRIUM GEOMETRIES; EXCITED-STATE GEOMETRIES; EXPERIMENTAL SPECTRA; FIRST DERIVATIVE; FRANCK-CONDON APPROXIMATION; GEOMETRICAL PARAMETERS; HARMONIC VIBRATIONAL FREQUENCIES; IONIZED STATE; ISOTOPOMERS; LOCAL MINIMUMS; LOCALIZED MOLECULAR ORBITALS; SECOND DERIVATIVES; VIBRATIONAL LEVELS;

CHEMICAL BONDS; DEUTERIUM; EMISSION SPECTROSCOPY; GEOMETRY; MOLECULAR ORBITALS; MOLECULES; POTENTIAL ENERGY;

EXCITED STATES;

EID: 79961056753     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3617233     Document Type: Article

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