Dipole moments of open-shell radicals using an analytic linear response approach in the Fock space multi-reference coupled cluster method

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.

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ID Code:25868
Deposited On:04 Dec 2010 11:27
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