期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 30, 页码 19735-19744出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp02281a
关键词
-
资金
- Deutsche Forschungsgemeinschaft
Methyl benzoate is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of Methyl benzoate are calculated on different level (MP2, SCS, CCSD(T) with varying basis sets) ab initio PESs using the vibrational self-consistent field (VSCF) method and its correlation corrected extensions. Dual level schemes, combining different quantum chemical methods for diagonal and coupling potentials, are systematically studied and applied successfully to reduce the computational cost. Isotopic substitution of beta-hydrogen by deuterium is studied to obtain a better understanding of the molecular vibrational coupling topology.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据