A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applications

Journal of Chemical Physics

Volumn 131, Issue 5, 2009, Pages

  González, Javier ^a   Giḿnez, Xavier ^b   Bofill, Josep Maria ^b  

^a INSTITUTE OF ADVANCED CHEMISTRY OF CATALONIA IQAC CSIC   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

HAMILTONIANS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY;

AUTOCORRELATION FUNCTIONS; BIDIMENSIONAL SYSTEM; DISCRETE VARIABLE REPRESENTATION; GENERAL EXPRESSION; INTRINSIC REACTION COORDINATE; POLYATOMIC MOLECULES; PROPAGATION ALGORITHM; QUANTUM CALCULATION;

ISOMERIZATION;

EID: 68849084946     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3194135     Document Type: Article

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