Chemical shielding of closed-shell molecules using Extended Coupled-cluster theory

Details Chemical shielding of closed-shell molecules using Extended Coupled-cluster theory Chemical shielding of closed-shell molecules using Extended Coupled-cluster theory

Jun 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010rast.conf..111r&link_type=abstract

Recent Advances in Spectroscopy Theoretical, Astrophysical and Experimental Perspectives edited by Rajat K. Chaudhuri, M.V. Mekk

Astronomy and Astrophysics

Astrophysics

Scientific paper

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 N2 molecules. These
results show importance of correlation corrections for the shielding
constant.

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