The use of quantum-mechanical third-order force constants in structural studies

Journal of Molecular Structure

Volumn 693, Issue 1-3, 2004, Pages 235-240

  Sipachev, V A ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Anharmonic corrections to structural data; First order perturbation theory calculations; Force field scaling; Third order energy derivatives; Transferability of cubic constants

Indexed keywords

CALCULATION; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFERENCE PAPER; MOLECULAR INTERACTION; QUANTUM MECHANICS; STRUCTURE ANALYSIS;

EID: 1942518322     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2004.02.038     Document Type: Conference Paper

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