A semiclassical hybrid approach to linear response functions for infrared spectroscopy

作者：Grossmann Frank^*

来源：Physica Scripta, 2016, 91(4): 044004.

DOI：10.1088/0031-8949/91/4/044004

• linear response
• infrared spectroscopy
• semiclassical initial value representation
• semiclassical hybrid dynamics
• anharmonic oscillator

Based on the integral representation of the semiclassical propagator of Herman and Kluk (HK), and in the limit of high temperatures, we formulate a hybrid expression for the correlation function of infrared spectroscopy. This is achieved by performing a partial linearization inside the integral over the difference of phase space variables that occurs after a twofold application of the HK propagator. A numerical case study for a coupled anharmonic oscillator shows that already for a total number of only two degrees of freedom, one of which is treated in the simplified manner, a substantial reduction of the numerical effort is achieved.

• 出版日期2016-4