Rate constants from the reaction path Hamiltonian. I. Reactive flux simulations for dynamically correct rates

Journal of Chemical Physics

Volumn 121, Issue 10, 2004, Pages 4453-4460

  Peters, Baron ^a   Bell, Alexis T ^a   Chakraborty, Arup ^a,b  

^a University of California   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM TUNNELING; REACTION PATH HAMILTONIAN; REACTIVE FLUX; TRANSITION STATE THEORY (TST);

APPROXIMATION THEORY; AROMATIC COMPOUNDS; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; ENERGY TRANSFER; HAMILTONIANS; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; NATURAL FREQUENCIES; POTENTIAL ENERGY;

RATE CONSTANTS;

EID: 4544225911     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1778161     Document Type: Article

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