Dynamics of chemical reactivity indices for a many-electron system in its ground and excited states

Chattaraj, P. K. ; Sengupta, S. (1997) Dynamics of chemical reactivity indices for a many-electron system in its ground and excited states Journal of Physical Chemistry A, 101 (42). pp. 7893-7900. ISSN 1089-5639

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp971408u

Related URL: http://dx.doi.org/10.1021/jp971408u

Abstract

A quantum fluid density functional approach is adopted to study the time evolution of various reactivity parameters such as electronegativity, hardness, polarizability, and entropy associated with a collision process between a proton and a Be atom in its ground and excited electronic states. This collision process may be considered to be a model mimicking the actual chemical reaction between a Be atom and a proton to give rise to a BeH+ molecule. A favorable dynamical process involving a ground or an excited state is characterized by maximum hardness, minimum polarizability, and maximum entropy values.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:6211
Deposited On:19 Oct 2010 12:02
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