Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394406 | Computational and Theoretical Chemistry | 2013 | 43 Pages |
Abstract
⺠NH distance as proton transfer co-ordinate is found computationally cheap. ⺠Polarizability shows maximum value at the TS. ⺠Hardness and IP show minimum value at the TS.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hasibul Beg, Sankar Prasad De, Sankarlal Ash, Debasish Das, Ajay Misra,