| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374293 | Chemical Physics | 2012 | 7 Pages |
Abstract
⺠Geometrical parameters at MP2 level are almost equal to that of B3LYP level. ⺠Interaction energy and its components are varied linearly with size of the cluster. ⺠Two scaling factors are applied to account the anharmonic nature of vibrations. ⺠Excellent agreement between calculated and experimental frequencies is observed. ⺠Molecular level vibrations provide information of the local hydration environment.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Arup Kumar Pathak,