Chemical shielding of closed-shell molecules using extended coupled-cluster theory
| Title | Chemical shielding of closed-shell molecules using extended coupled-cluster theory |
| Publication Type | Conference Paper |
| Year of Publication | 2010 |
| Authors | Ravichandran, L, Joshi, S, Vaval, N |
| Editor | Chaudhuri, RK, Mekkaden, MV, Raveendran, AV, Narayanan, AS |
| Conference Name | International Conference on Recent Advances in Spectroscopy - Theoretical, Astrophysical and Experimental Perspectives |
| Date Published | MAR |
| Publisher | Springer |
| Conference Location | 233 Spring Street, New York, NY 10013, United States |
| ISBN Number | 978-3-642-10321-6 |
| 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. |
| DOI | 10.1007/978-3-642-10322-3_12 |
Divison category:
Physical and Materials Chemistry