Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path

Journal of Molecular Spectroscopy

Volumn 299, Issue , 2014, Pages 11-16

  Xu, Li Hong ^a   Lees, R M ^a   Hougen, Jon T ^b   Bowman, Joel M ^c   Huang, Xinchuan ^d   Carter, Stuart ^c  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^c EMORY UNIVERSITY   (United States)

^d SETI INSTITUTE   (United States)

Author keywords

Ab initio; Cartesian displacements; Geometric phase; Internal rotation; Methanol; Normal modes; Projected frequencies

Indexed keywords

GEOMETRY; METHANOL; QUANTUM CHEMISTRY; STRETCHING; VIBRATIONS (MECHANICAL);

AB INITIO; CARTESIANS; GEOMETRIC PHASE; INTERNAL ROTATIONS; NORMAL MODES; PROJECTED FREQUENCIES;

CALCULATIONS;

EID: 84898970509     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2014.02.007     Document Type: Article

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