Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer
Abstract: Ab initio B3LYP/6-311++G** calculations have been carried out for the benzoic acid dimer for the stable and saddle point structures. The energy barrier for the proton tunneling amounts to 6.5 kcal/mol. The normal mode frequencies have been computed including modes coupled to the proton tun...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2003-06-01
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Series: | International Journal of Molecular Sciences |
Subjects: | |
Online Access: | http://www.mdpi.com/1422-0067/4/7/422/ |