The vibrational structure and predissociation lifetimes of I2(B)-Ne:: VSCF-DWB-IOS approximation

被引:4
作者
Cho, SS
Sun, HS [1 ]
机构
[1] Sungkyunkwan Univ, Dept Chem, Suwon 440746, South Korea
[2] Sungkyunkwan Univ, Sch Mol Sci, Suwon 440746, South Korea
基金
新加坡国家研究基金会;
关键词
D O I
10.1016/S0009-2614(03)01204-1
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
Recently new experimental findings on vibrational predissociation dynamics Of I-2(B)-Ne have been reported. VSCF-DWB-IOS approximate method for vibrational predissociation is applied to understand the predissociation dynamics. Using the vibrational self-consistent field (VSCF) method with a modified potential function, we determined the vibrational structure Of I-2(B)-Ne that agrees with experiments very well. Using the distorted-wave Born (DWB) and the infinite-order sudden (IOS) approximations for dissociation process, we have calculated the predissociation lifetimes that are also in good agreement with other theories or experiments. The advantage and limit of the proposed method and the modified potential function are discussed. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码:406 / 412
页数:7
相关论文
共 16 条
[1]   Vibrational predissociation of the I2•••Ne2 cluster:: A molecular dynamics with quantum transitions study [J].
Bastida, A ;
Zuñiga, J ;
Requena, A ;
Halberstadt, N ;
Beswick, JA .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (15) :6320-6328
[2]   BINDING-ENERGY OF IODINE RARE-GAS VANDERWAALS MOLECULES [J].
BLAZY, JA ;
DEKOVEN, BM ;
RUSSELL, TD ;
LEVY, DH .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2439-2444
[3]   Predissociation of the Rg•••I2(B) (Rg = Ne, Ar, Kr) complexes:: simulations based on the first-order diatomics-in-molecule perturbation theory [J].
Buchachenko, AA .
CHEMICAL PHYSICS LETTERS, 1998, 292 (03) :273-281
[4]   Spectroscopy and dynamics of I2(B)-Ne [J].
Burroughs, A ;
Kerenskaya, G ;
Heaven, MC .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (02) :784-791
[5]   Potential energy surface and vibrational predissociation dynamics of I2(B)-Ne [J].
García-Vela, A .
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (29) :6857-6863
[6]   DISSOCIATION DYNAMICS OF I2=NEN VANDERWAALS CLUSTERS (N = 1-9) - A QUASI-CLASSICAL APPROACH [J].
GARCIAVELA, A ;
VILLARREAL, P ;
DELGADOBARRIO, G .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (12) :7868-7874
[7]   Quantum-mechanical study of the I-2-Ne vibrational predissociation dynamics: A three-dimensional time-dependent self-consistent-field approach [J].
GarciaVela, A .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (03) :1047-1055
[8]   FEMTOSECOND WAVE PACKET SPECTROSCOPY - COHERENCES, THE POTENTIAL, AND STRUCTURAL DETERMINATION [J].
GRUEBELE, M ;
ZEWAIL, AH .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :883-902
[9]  
GUTTMANN M, 1992, J CHEM PHYS, V97, P8037
[10]   The vibrational structure and predissociation of the B state of HeBr2 using a simple theoretical method [J].
Jung, J ;
Sun, H .
CHEMICAL PHYSICS LETTERS, 2001, 336 (3-4) :311-320