Issue 15, 2013

Molecular reactivity dynamics in a confined environment

Abstract

Time evolution of various reactivity parameters viz. hardness, electrophilicity, chemical potential, polarizability, etc. in a confined environment has been studied through quantum fluid density functional theory formalism during time dependent processes such as proton–molecule collisions and molecule–field interaction. A Dirichlet type boundary condition has been incorporated to confine the systems. Responses in the reactivity parameters of the diatomic molecules, in the dynamical context, in ground state as well as in excited state, have been reported. Harmonic spectra are generated in the cases of the external laser field interacting with H2 and N2 molecules.

Graphical abstract: Molecular reactivity dynamics in a confined environment

Supplementary files

Article information

Article type
Paper
Submitted
14 Aug 2012
Accepted
13 Feb 2013
First published
14 Feb 2013

Phys. Chem. Chem. Phys., 2013,15, 5588-5614

Molecular reactivity dynamics in a confined environment

M. Khatua and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2013, 15, 5588 DOI: 10.1039/C3CP43511C

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