Dipole moments and polarizabilities of some small radicals using constrained variational response to fock-space multi-reference coupled-cluster theory
| Title | Dipole moments and polarizabilities of some small radicals using constrained variational response to fock-space multi-reference coupled-cluster theory |
| Publication Type | Journal Article |
| Year of Publication | 2007 |
| Authors | Manohar, PUday, Pal, S |
| Journal | Chemical Physics Letters |
| Volume | 438 |
| Issue | 4-6 |
| Pagination | 321-325 |
| Date Published | APR |
| Type of Article | Article |
| ISSN | 0009-2614 |
| Abstract | In this Letter, we present dipole moments and polarizabilities of some open-shell doublet radicals, obtained analytically using constrained variational response to Fock-space (FS) multi-reference (MR) coupled cluster (CC) theory. These radicals can be treated as electron attached (EA) states of the corresponding closed-shell cations. Additionally, we also report analytical polarizabilities of some doublet radicals, which can be considered as ionized (IP) states of the corresponding anions. We compare our results with finite field FSMRCC response and the available benchmark results. (c) 2007 Elsevier B.V. All rights reserved. |
| DOI | 10.1016/j.cplett.2007.02.075 |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.86 |
Divison category:
Physical and Materials Chemistry