Article ID Journal Published Year Pages File Type
5394679 Computational and Theoretical Chemistry 2012 6 Pages PDF
Abstract
► Polarizability and chemical hardness are being used to locate transition state (TS). ► Polarizability increases to its maximum value at the TS and then decreases. ► Chemical hardness decreases to its minimum value at the TS and then increases. ► This is computationally less expensive approach to locate TS.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
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