Ab initio molecular dynamics of retinals

被引：48
|
作者：
Bifone, A
deGroot, HJM
Buda, F
机构：
[1] SCUOLA NORMALE SUPER PISA, LAB FORUM, IST NAZL FIS MAT, I-56126 PISA, ITALY
[2] LEIDEN UNIV, GORLAEUS LAB, LEIDEN INST CHEM, 2300 RA LEIDEN, NETHERLANDS
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 248卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(95)01312-1
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：
A Car-Paninello ab initio molecular dynamics calculation is presented of all-trans and 11-cis retinals. The minimum energy configurations of the two isomers have been determined by a simulated annealing procedure. The backbone conjugation is properly described within the local density approximation. The vibrational frequencies have been determined from the molecular dynamics trajectories. The theoretical results show an excellent agreement with experiment and provide grounds for an analysis of the retinal vibrations in terms of localized modes.
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页码：165 / 172
页数：8
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