Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN # HNC isomerization

Journal of Physical Chemistry B

Volumn 112, Issue 50, 2008, Pages 16158-16162

  DePrince III, A Eugene ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSITIONS; ISOMERIZATION; ISOMERS; QUANTUM THEORY;

BASIS SETS; CHEMICAL SPECIES; DENSITY MATRIX METHODS; DENSITY MATRIXES; EXCITATION COEFFICIENTS; EXPERIMENTAL VALUES; HARMONIC FREQUENCIES; MOLECULAR GEOMETRIES; POINT ENERGIES; TRANSITION STATES;

HARMONIC ANALYSIS;

EID: 58149260348     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp805752f     Document Type: Article

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