Title of article :
Dipole moments and polarizabilities of some small radicals using constrained variational response to Fock-space multi-reference coupled-cluster theory
Author/Authors :
Manohar، نويسنده , , Prashant Uday and Pal، نويسنده , , Sourav، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2007
Pages :
5
From page :
321
To page :
325
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.
Journal title :
Chemical Physics Letters
Serial Year :
2007
Journal title :
Chemical Physics Letters
Record number :
1921646
Link To Document :
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