| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374578 | Chemical Physics | 2012 | 4 Pages |
Abstract
⺠Molecular dynamics method with nuclear quantum effect was developed. ⺠Multi-component molecular orbital method was used as ab initio MO calculation. ⺠Developed method applied to basic hydrogen bonding system, H5O2+, and isotopomers. ⺠Oâ¯O vibrational stretching reflected to the distribution of protonic wavefunctions. ⺠H/D/T isotope effect was also analyzed.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Takayoshi Ishimoto, Michihisa Koyama,