Photodissociation of Cl2 in helium clusters:: an application of hybrid method of quantum wavepacket dynamics and path integral centroid molecular dynamics

被引:32
作者
Takayanagi, T [1 ]
Shiga, M
机构
[1] Japan Atom Energy Res Inst, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[2] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan
[3] Japan Atom Energy Res Inst, Ctr Promot Computat Sci & Engn, Tokai, Ibaraki 3191195, Japan
关键词
D O I
10.1016/S0009-2614(03)00368-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The photodissociation dynamics of Cl-2 embedded in helium clusters is studied by numerical simulation with an emphasis on the effect of quantum character of helium motions. The simulation is based on the hybrid model in which Cl-Cl internuclear dynamics is treated in a wavepacket technique, while the helium motions are described by a path integral centroid molecular dynamics approach. It is found that the cage effect largely decreases when the helium motion is treated quantum mechanically. The mechanism is affected not only by the zero-point vibration in the helium solvation structure, but also by the quantum dynamics of helium. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:90 / 96
页数:7
相关论文
共 34 条
[1]   A theoretical study of photofragmentation and geminate recombination of ICN in solid Ar [J].
Alberti, SF ;
Halberstadt, N ;
Beswick, JA ;
Echave, J .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (07) :2844-2850
[2]   EXCHANGE COULOMB POTENTIAL-ENERGY CURVES FOR HE-HE, AND RELATED PHYSICAL-PROPERTIES [J].
AZIZ, RA ;
SLAMAN, MJ ;
KOIDE, A ;
ALLNATT, AR ;
MEATH, WJ .
MOLECULAR PHYSICS, 1992, 77 (02) :321-337
[3]   Competition between electronic and vibrational predissociation in Ar-I2(B):: a molecular dynamics with quantum transitions study [J].
Bastida, A ;
Zuñiga, J ;
Requena, A ;
Halberstadt, N ;
Beswick, JA .
CHEMICAL PHYSICS, 1999, 240 (1-2) :229-239
[4]   Application of trajectory surface hopping to vibrational predissociation [J].
Bastida, A ;
Zuniga, J ;
Requena, A ;
Sola, I ;
Halberstadt, N ;
Beswick, JA .
CHEMICAL PHYSICS LETTERS, 1997, 280 (3-4) :185-188
[5]   Nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I-2(-)center dot Ar-n cluster ions [J].
Batista, VS ;
Coker, DF .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (17) :7102-7116
[6]   Photodissociation of HBr adsorbed on the surface and embedded in large Arn clusters [J].
Baumfalk, R ;
Nahler, NH ;
Buck, U ;
Niv, MY ;
Gerber, RB .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (01) :329-338
[7]   Adiabatic path integral molecular dynamics methods .2. Algorithms [J].
Cao, J ;
Martyna, GJ .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (05) :2028-2035
[8]   THE FORMULATION OF QUANTUM-STATISTICAL MECHANICS BASED ON THE FEYNMAN PATH CENTROID DENSITY .2. DYNAMICAL PROPERTIES [J].
CAO, JS ;
VOTH, GA .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (07) :5106-5117
[9]   Charge transfer and nonadiabatic dynamics of diatomic anions in clusters [J].
Cho, E ;
Shin, S .
JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (13) :6047-6053
[10]   Ultrafast reaction dynamics in cluster ions:: Simulation of the transient photoelectron spectrum of I2-Arn photodissociation [J].
Faeder, J ;
Parson, R .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (10) :3909-3914