Multicomponent Molecular Orbital-Climbing Image-Nudged Elastic Band Method to Analyze Chemical Reactions Including Nuclear Quantum Effect

作者：Udagawa Taro^*; Suzuki Kimichi; Tachikawa Masanori

来源：ChemPhysChem, 2015, 16(15): 3156-3160.

DOI：10.1002/cphc.201500498

• H/D isotope effect
• hydrogen transfer reaction
• multicomponent calculations
• nuclear quantum effect
• nudged elastic band

To analyze the H/D isotope effects on hydrogen transfer reactions in XHCHCHCHYXCHCHCHYH (X, Y=O, NH, or CH2) including the nuclear quantum effect of proton and deuteron, we propose a multicomponent molecular orbital-climbing image-nudged elastic band (MC_MO-CI-NEB) method. We obtain not only transition state structures but also minimum-energy paths (MEPs) on the MC_MO effective potential energy surface by using MC_MO-CI-NEB method. We find that nuclear quantum effect affects not only stationary-point geometries but also MEPs and electronic structures in the reactions. We clearly demonstrate the importance of including nuclear quantum effects for H/D isotope effect on rate constants (k(H)/k(D)).

• 出版日期2015-10-26