Journal
CHEMPHYSCHEM
Volume 16, Issue 15, Pages 3156-3160Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201500498
Keywords
H/D isotope effect; hydrogen transfer reaction; multicomponent calculations; nuclear quantum effect; nudged elastic band
Funding
- Ministry of Education, Culture, Sports, Science and Technology, Japan (Kakenhi) [25104721, 26102539, 26620013]
- Grants-in-Aid for Scientific Research [15KT0067, 25104721, 26102539, 26620013] Funding Source: KAKEN
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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)).
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