Molecular electric quadrupole moments calculated with matrix dressed SDCI

We have calculated the molecular electric quadrupole moment (MEQM) for the set of molecules N 2, C 2H 2, CO, CO 2, CS 2, HF, and BH. We have used SR-SDCI and (SC) 2-SR-SDCI methods and we have compared our results with high-level theoretical ones, including FCI values for HF and BH, and with experim...

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Bibliographic Details
Published in:Chemical physics letters 2002-06, Vol.359 (3), p.343-348
Main Authors: Junquera-Hernández, J.M., Sánchez-Marı́n, J., Maynau, D.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Electric and magnetic moments (and derivatives), polarizability and magnetic susceptibility
Exact sciences and technology
Molecular properties and interactions with photons
Physics
Properties of molecules and molecular ions
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Summary:We have calculated the molecular electric quadrupole moment (MEQM) for the set of molecules N 2, C 2H 2, CO, CO 2, CS 2, HF, and BH. We have used SR-SDCI and (SC) 2-SR-SDCI methods and we have compared our results with high-level theoretical ones, including FCI values for HF and BH, and with experimental values. The calculated MEQM provides a test of the effect that the energy converged (SC) 2 dressing method brings to the SDCI wavefunctions. The results suggest that the (SC) 2-SR-SDCI method can be a cost-effective and quite accurate method for the calculation of post-SCF effects on electric quadrupole moments.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(02)00722-4