A three-dimensional rotationally inelastic scattering model for hydrogen-glycine was established in which the glycine is treated as a rigid rotor with geometries fixed at its energy minimum. A three-dimensional potential energy surface was constructed based on the local numerical fitting of energy points obtained from a B3YLP DFT calculation. Time-dependent quantum scattering calculations were carried out and state-to-state rotational transition probability was obtained.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry