Ab initio MCSCF study on eight π electron heterocyclic conjugated systems: Energy component analysis of the pseudo-jahn-teller distortion from planarity

Journal of Physical Chemistry A

Volumn 105, Issue 8, 2001, Pages 1334-1342

  Toyota, Azumao ^a   Shiota, Masahiro ^a,b   Nagae, Yukihiko ^a   Koseki, Shiro ^a  

^a YAMAGATA UNIVERSITY   (Japan)

^b MIE UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON ENERGY LEVELS; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; NUMERICAL METHODS;

ENERGY COMPONENT ANALYSIS; INTERNUCLEAR REPULSION ENERGIES; MULTICONFIGURATION SELF CONSISTENT FIELD; PSEUDO-JAHN TELLER DISTORTION;

ORGANIC COMPOUNDS;

EID: 0035280773     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003102k     Document Type: Article

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