Quantum chemical methods for the vibrational spectroscopy of large molecules

被引：0
|
作者：
Reiher, Markus [1 ]
机构：
[1] ETH, Chem Phys Lab, CH-8093 Zurich, Switzerland
来源：
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷
关键词：
infra-red spectroscopy; resonance Raman; vibrational Raman optical activity; mode-tracking; harmonic approximation;
D O I：
暂无
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
We review recent developments of our group for the quantum chemical calculation of vibrational spectra of large molecules within the harmonic approximation applying a semi-numerical approach. The mode-tracking technique is discussed and three examples are highlighted.
引用
收藏
页码：1437 / 1440
页数：4
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