The methodology for treating both the hydrogen and the donor-acceptor vibrational motions quantum mechanically within the framework of MQDT (molecular dynamics with quantum transitions) was developed. This method was applied to the model proton transfer reaction AH-B⇌--+HB in liquid methyl chloride for a linear AHB complex. Rate constants and kinetic isotope effects usually obtained with 1D and 2D adiabatic and nonadiabatic quantum/classical methods were observed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry