Adding flexibility to the "particles-on-a-sphere" model for large-amplitude motion: POSflex force field for protonated methane

Journal of Chemical Physics

Volumn 141, Issue 10, 2014, Pages

  Uhl, Felix ^a   Walewski, Lukasz ^a   Forbert, Harald ^a   Marx, Dominik ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; METHANE; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; QUANTUM ELECTRONICS; QUANTUM THEORY;

HYDROGEN SCRAMBLING; LARGE-AMPLITUDE MOTION; MID-INFRARED SPECTRA; PATH-INTEGRAL MOLECULAR DYNAMICS; POLYATOMIC HYDRIDES; PROTONATED METHANE; QUANTUM FLUCTUATION EFFECTS; SOLUTE-SOLVENT INTERACTION;

PROTONATION;

EID: 84952947696     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4895473     Document Type: Article

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