Aadnan, S. S. Z. ; Bhattacharyya, S. ; Mukherjee, D. (1982) Application of a spin-adapted coupled-cluster based linear response theory : direct calculation of π-π* singlet and triplet excitation energies of conjugated systems Chemical Physics Letters, 85 (2). pp. 204-211. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(82)80333-3
Abstract
A procedure is tested for directly calculating exciation energies for spin-conserving and spin-forbidden transitions using a spin-adapted coupled-cluster based linear response theory. The excited states are generated from the ground state through an excitation operator S, a combination of various nh-np excitations of spin-rank zero and one for singlet and triplet excitations.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 21897 |
| Deposited On: | 23 Nov 2010 09:04 |
| Last Modified: | 08 Jun 2011 05:07 |
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