Vibrational spectroscopy using ab initio density-functional techniques

被引：28
|
作者：
Hafner, H
机构：
[1] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 651卷
关键词：
vibrational spectroscopy; hydrogenated diamond surfaces; zeolites;
D O I：
10.1016/S0022-2860(02)00624-5
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 basic concepts for ab initio density-functional calculations of vibrational spectra for molecules and solids are reviewed. Applications to a wide range of problems, from the characterization of hydrogenated diamond surfaces to the spectroscopy of molecular adsorbates on metallic surfaces and of molecular crystals to the investigation of molecular processes in zeolites will be reviewed. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：3 / 17
页数：15
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