The bond-selective branching reaction H + HOD→H2 + OD, HD + OH on the Schatz-Elgersma potential energy surface was discussed using the semigrid vibrating rotor target (SVRT) model. The time-dependent wavepacket calculation was carried out using SVRT model in four-mathematical dimensions with the remaining two coordinates fixed. The analysis showed that SVRT calculation produced excellent results for reaction H + HOD(100)→HD + OH, when O-D stretching mode was excited.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry