Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394679 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠Polarizability and chemical hardness are being used to locate transition state (TS). ⺠Polarizability increases to its maximum value at the TS and then decreases. ⺠Chemical hardness decreases to its minimum value at the TS and then increases. ⺠This is computationally less expensive approach to locate TS.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hasibul Beg, Sankar Prasad De, Sankarlal Ash, Ajay Misra,