Theoretical study of specific, highly excited states in DFCO

被引：0
|
作者：
Iung, Christophe [1 ]
Pasin, Gauthier [1 ]
Gatti, F. [1 ]
机构：
[1] Univ Montpellier 2, CNRS, UMR 5636, LSDSMS, F-34095 Montpellier, France
来源：
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷
关键词：
Davidson; MCTDH; overtone; DFCO;
D O I：
暂无
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
We present the method used to calculate highly excited out-of-plane overtones based on a modified Davidson scheme which yields selectively one high-energy vibrationally excited eigenstate or a series of eigenstates. This study focuses on the 7(th) out-of-plane overtone which has been studied by Moore and coworkers. A link between the expression of the vertical bar 8 nu(out-of-plane) > eigenstate and the dynamical behavior of a DFCO molecule whose out-of-plane mode is initially excited by 8 quanta is established. This time-dependent information is provided by the MCTDH code developed in Heidelberg by Meyer and coworkers.
引用
收藏
页码：1416 / 1420
页数：5
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