Chemical shielding of closed-shell molecules using extended coupled-cluster theory

TitleChemical shielding of closed-shell molecules using extended coupled-cluster theory
Publication TypeConference Paper
Year of Publication2010
AuthorsRavichandran, L, Joshi, S, Vaval, N
EditorChaudhuri, RK, Mekkaden, MV, Raveendran, AV, Narayanan, AS
Conference NameInternational Conference on Recent Advances in Spectroscopy - Theoretical, Astrophysical and Experimental Perspectives
Date PublishedMAR
PublisherSpringer
Conference Location233 Spring Street, New York, NY 10013, United States
ISBN Number978-3-642-10321-6
Abstract

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.

DOI10.1007/978-3-642-10322-3_12
Divison category: 
Physical and Materials Chemistry