Semiclassical approximations for the calculation of thermal rate constants for chemical reactions in complex molecular systems

Journal of Chemical Physics

Volumn 108, Issue 23, 1998, Pages 9726-9736

  Wang, Haobin ^a   Sun, Xiong ^a   Miller, William H ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL REACTIONS; COMPUTER SIMULATION; CORRELATION METHODS; EQUATIONS OF MOTION; INTEGRATION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; QUANTUM THEORY;

BOLTZMANNIZED FLUX OPERATOR; COMPLEX MOLECULAR SYSTEM; SEMICLASSICAL INITIAL VALUE REPRESENTATION; THERMAL REACTION RATE CONSTANTS;

MOLECULAR DYNAMICS;

EID: 0032094712     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476447     Document Type: Article

References (78)

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24. Some recent examples include (a) N. P. Blake and H. Metiu, J. Chem. Phys. 101, 223 (1994) (b) M. Ben-Nun and R. D. Levine, Chem. Phys. 201, 163 (1995) (c) Z. Li and R. B. Gerber, J. Chem. Phys. 102, 4056 (1995) (d) J. Cao, C. Minichino, and G. A. Voth, ibid. 103, 1391 (1995) (e) L. Liu and H. Quo, ibid. 103, 7851 (1995) (f) C. Scheurer and P. Saalfrank, ibid. 104, 2869 (1995) (g) J. Fang and C. C. Martens, ibid. 104, 3684 (1996) (h) S. Consta and R. Kapral, ibid. 104, 4581 (1996) (i) P. Bala, P. Grochowski, B. Lesyng, and J. A. McCammon, J. Phys. Chem. 100, 2535 (1996) (j) A. B. McCoy, J. Chem. Phys. 103, 986 (1995) (k) H. J. C. Berendsen and J. Mavri, Int. J. Quantum Chem. 57, 975 (1996).
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