Ravichandran, Lalitha and Joshi, Sayali and Vaval, Nayana (2010) Chemical Shielding of closed shell molecules using Extended coupled cluster theory. Recent advances in spectroscopy. pp. 111-121. ISSN 1570-6591

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In this paper we report calculation of the nuclear magnetic shielding constant using extended coupled cluster response approach. We present the results for the HF, BH, CO and N$_2$ molecules. These results show importance of correlation corrections for the shielding constant.

Item Type: Article
Subjects: Theory and Computational Science
Depositing User: lalitha ravichandran
Date Deposited: 24 Jan 2012 08:50
Last Modified: 24 Jan 2012 09:02
URI: http://ncl.csircentral.net/id/eprint/20

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