Accurate inertias for large-amplitude motions: Improvements on prevailing approximations

Journal of Physical Chemistry A

Volumn 110, Issue 23, 2006, Pages 7406-7413

  Wong, Bryan M ^a   Thom, Ryan L ^a   Field, Robert W ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE INERTIAS; ECKART CONDITIONS; KINETIC ENERGY OPERATORS; LARGE-AMPLITUDE MOTIONS;

ALGORITHMS; APPROXIMATION THEORY; HAMILTONIANS; KINETIC ENERGY; MOLECULAR DYNAMICS; NUMERICAL METHODS; QUANTUM THEORY; ROTORS;

MOTION ESTIMATION;

EID: 33745727259     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp057504+     Document Type: Article

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