Arnoldi algorithm for the simulation of multidimensional infrared spectroscopy

被引：0
|
作者：
Hayashi, T [1 ]
Mukamel, S [1 ]
机构：
[1] Univ Rochester, Dept Chem, Rochester, NY 14627 USA
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2003年 / 24卷 / 08期
关键词：
Arnoldi algorithm; infrared spectroscopy; malonaldehyde; hydrogen bonding;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The cubic and quartic anharmonic force field of malonaldehyde is calculated using density functional theory at the B3LYP/6-31 G(d,p) level, and used to simulate coherent infrared vibrational spectra. 12 normal modes are included in the simulation, and the Arnoldi method is employed for the diagonalization of the Hamiltonian. The calculated three pulse infrared signals in the k(1) + k(2) - k(3) direction show signatures of the intramolecular hydrogen bond couplings between the C=O stretch, H-O-C bend and O-H stretch vibrations.
引用
收藏
页码：1097 / 1101
页数：5
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