exercises:2014_ethz_mmm:infra_red
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exercise:2014_ethz_mmm:infra_red [2014/10/15 13:34] – oschuett | exercises:2014_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Infrared spectroscopy with molecular dynamics ====== | ====== Infrared spectroscopy with molecular dynamics ====== | ||
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- | Credits for the nice programs of this lecture (correlation function + stm profile) are due to Leopold Talirz, Empa</ | ||
In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi> | In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi> |
exercises/2014_ethz_mmm/infra_red.1413380063.txt.gz · Last modified: 2020/08/21 10:14 (external edit)