Experimental equilibrium structures: Application of molecular dynamics simulations to vibrational corrections for gas electron diffraction

Journal of Physical Chemistry A

Volumn 113, Issue 34, 2009, Pages 9511-9520

  Wann, Derek A ^a   Zakharov, Alexander V ^b   Reilly, Anthony M ^a   McCaffreys, Philip D ^a   Rankin, David W H ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; ANHARMONIC MODES; DFT METHOD; EMPIRICAL POTENTIALS; EQUILIBRIUM GEOMETRIES; EQUILIBRIUM STRUCTURES; FIELD METHODS; GAS ELECTRON DIFFRACTION; GENERAL METHOD; LARGE DEFORMATIONS; MD SIMULATION; METHYL GROUP; MOLECULAR DYNAMICS SIMULATIONS; PATH INTEGRAL METHOD; PATH-INTEGRAL; QUANTUM EFFECTS; RIGID MOLECULES; STARTING VALUES; TEST CASE; VIBRATIONAL CORRECTIONS;

APPROXIMATION THEORY; HYDROCARBONS; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; MOLECULES; QUANTUM ELECTRONICS;

ELECTRON DIFFRACTION;

EID: 68949221587     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904185g     Document Type: Article

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