Molecular dynamics simulation study of N-methylacetamide in water. II. Two-dimensional infrared pump-probe spectra

@inproceedings{Kwac2003MolecularDS,
  title={Molecular dynamics simulation study of N-methylacetamide in water. II. Two-dimensional infrared pump-probe spectra},
  author={Kijeong Kwac and Minhaeng Cho},
  year={2003}
}
A theoretical description of two-dimensional (2D) IR pump–probe spectroscopy of a three-level system is presented by taking into account the system–bath interaction. By using the correlation function of the fluctuating amide I mode frequency of N-methylacetamide in D2O, which was obtained by carrying out both ab initio calculations and MD simulations, the time-resolved 2D pump–probe spectra as a function of pump–probe pulse delay time are calculated and compared with experiment. We found that… CONTINUE READING

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