We propose a molecular dynamics (MD) method based on the multi-component molecular orbital (MC-MO) method, which takes into account the quantum effect of proton directly, for the detailed analyses of proton transfer in hydrogen bonding system. The MC-MO based MD (MC-MO-MD) method is applied to the basic structures, H 5O 2 + (called "Zundel ion"), and its isotopomers (D 5O 2 + and T 5O 2 +). We clearly demonstrate the geometrical difference of hydrogen bonded O ⋯O distance induced by H/D/T isotope effect because the O ⋯O in H-compound was longer than that in D- or T-compound. We also find the strong relation between stretching vibration of O ⋯O and the distribution of hydrogen bonded protonic wavefunction because the protonic wavefunction tends to delocalize when the O ⋯O distance becomes short during the dynamics. Our proposed MC-MO-MD simulation is expected as a powerful tool to analyze the proton dynamics in hydrogen bonding systems.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)