Quantum-classical reaction rate theory

被引：0

作者：

Hanna, G. ^{[1
]}

Kim, H. ^{[2
]}

Kapral, R. ^{[2
]}

机构：

[1] Univ Toronto, Dept Chem, Chem Phys Theory Grp, 80 St George St, Toronto, ON M5S 3H6, Canada

[2] Univ Toronto, Dept Chem, Chem Phys Theory Grp, Toronto, ON M5S 3H6, Canada

来源：

QUANTUM DYNAMICS OF COMPLEX MOLECULAR SYSTEMS | 2007年

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

A correlation function formalism for the calculation of rate constants in mixed quantum-classical systems is presented. The full quantum equilibrium density is retained in the rate expressions and quantum-classical Lionville dynamics is used to propagate the species variables in time. Results for a model two-level system coupled to a nonlinear oscillator that is coupled to a harmonic bath and for a proton transfer reaction in a polar liquid solvent are presented. The rate coefficients for these systems are computed using surface-hopping dynamics based on the solution of the quantum-classical Lionville equation.

引用

页码：295 / +

页数：3

共 75 条

[1] THE STATISTICAL DYNAMICS OF A SYSTEM CONSISTING OF A CLASSICAL AND A QUANTUM SUBSYSTEM [J].

ALEKSANDROV, IV .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1981, 36 (08) :902-908

[2] Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride [J].

Antoniou, D ;

Schwartz, SD .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (15) :7359-7364

[3] A molecular dynamics quantum Kramers study of proton transfer in solution [J].

Antoniou, D ;

Schwartz, SD .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (01) :465-472

[4] A QUANTUM MOLECULAR-DYNAMICS STUDY OF PROTON-TRANSFER REACTIONS ALONG ASYMMETRICAL H-BONDS IN SOLUTION [J].

AZZOUZ, H ;

BORGIS, D .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (09) :7361-7375

[5] LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism [J].

Bonella, S ;

Coker, DF .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (19)

[6] Linearized path integral approach for calculating nonadiabatic time correlation functions [J].

Bonella, S ;

Montemayor, D ;

Coker, DF .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (19) :6715-6719

[7] METHODS FOR MOLECULAR-DYNAMICS WITH NONADIABATIC TRANSITIONS [J].

COKER, DF ;

XIAO, L .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (01) :496-510

[8] NON-ARRHENIUS RATE CONSTANTS FOR NONADIABATIC ELECTRON TRANSFERS - THE ROLE OF QUANTUM AND SOLVENT DYNAMICS [J].

CUKIER, RI .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (09) :5594-5605

[9] Simulation of proton transfer reaction rates: The role of solvent electronic polarization [J].

Cukier, RI ;

Zhu, JJ .

JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (36) :7180-7190

[10] Simulation of coherent nonadiabatic dynamics using classical trajectories [J].

Donoso, A ;

Martens, CC .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (23) :4291-4300

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