Issue 12, 2010
From the journal:

Physical Chemistry Chemical Physics

Excited state polarizabilities of methanolclusters

Kartick Gupta,†a   Tapan K. Ghanty*a  and  Swapan K. Ghosha  

* Corresponding authors

a Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Center, Mumbai 400 085, India
E-mail: tapang@barc.gov.in

Abstract

An ab initio investigation of the polarizabilities of the first two excited states of methanol clusters [(CH3OH)n, n = 1–12] has been carried out employing time dependent density functional theory with B3LYP exchange correlation functional using 6-311++G(d,p) and Sadlej basis sets. Good linear correlations have been demonstrated for the first and second excited state polarizabilities as a function of the aggregation number (n) of the methanol clusters. On the contrary, for water clusters the variations of excited state polarizabilities with cluster size are found to be non-monotonic. The variations of the excitation energies and oscillator strengths with n for the first three excited states of methanol clusters and water clusters are also reported.

Graphical abstract: Excited state polarizabilities of methanol clusters

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Article information

DOI
https://doi.org/10.1039/B916502A
Article type
Paper
Submitted
11 Aug 2009
Accepted
07 Jan 2010
First published
02 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 2929-2934

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Excited state polarizabilities of methanol clusters

K. Gupta, T. K. Ghanty and S. K. Ghosh, Phys. Chem. Chem. Phys., 2010, 12, 2929 DOI: 10.1039/B916502A

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