The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics

Journal of Chemical Physics

Volumn 126, Issue 1, 2007, Pages

  Bastida, Adolfo ^a   Cruz, Carlos ^a   Zúñiga, Joś ^a   Requena, Alberto ^a   Miguel, Beatriz ^b  

^a UNIVERSITY OF MURCIA   (Spain)

^b TECHNICAL UNIVERSITY OF CARTAGENA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CYANIDES; IONS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; QUANTUM THEORY; RELAXATION PROCESSES; SOLUTIONS;

BOLTZMANN EQUILIBRIUM; CYANIDE IONS; EHRENFEST METHOD; INDEPENDENT TRAJECTORY (IT);

MOLECULAR PHYSICS;

EID: 33846048406     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2404676     Document Type: Article

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