Ajitha, D. ; Pal, Sourav (1999) Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method Chemical Physics Letters, 309 (5-6). pp. 457-462. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S00092...
Related URL: http://dx.doi.org/10.1016/S0009-2614(99)00702-2
Abstract
We report molecular response properties of open-shell doublet radicals, obtained analytically using Fock space multi-reference coupled-cluster linear response theory wherein the radicals described can be treated as electron-attached states of closed-shell cations. In particular, we report the dipole moments of CH, SiH and NO radicals and the corresponding cations. The results have been compared with finite-field Fock space multi-reference coupled-cluster results using relaxed orbitals as well as those obtained using single-reference coupled cluster based response theory, and with experimental numbers.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 25868 |
| Deposited On: | 04 Dec 2010 11:27 |
| Last Modified: | 05 Mar 2011 05:42 |
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