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RESEARCH PRODUCT
Size-consistent ab initio calculation of the electric quadrupole moment of Cl2
A. Sánchez De MerásV. Pérez-mondéjarJosé Sánchez-marínJosé M. Junquera-hernándezsubject
Ab initio quantum chemistry methodsChemistryThermalQuadrupoleAb initioGeneral Physics and AstronomyCorrelation methodPhysical and Theoretical ChemistryAtomic physicsWave functionBond-dissociation energyDiatomic moleculedescription
Abstract The molecular electric quadrupole moment ( Θ ) of Cl 2 has been calculated using SDCI, and (SC) 2 -SDCI wave functions as well as CCSD, CCSD(T), and CC3 methods. All these correlation methods are single reference. All of them, but SDCI, are free of the size-extensivity error. The variation of Θ from the separated atoms to the equilibrium region is reported. The present results leads to an estimated value of 2.3520 a.u. (10.55 × 10 −40 Cm 2 ) corresponding to a CC(3) calculation at the CBS approach and including the ro-vibrational and thermal averaging corrections. This value is compatible with two experimental values and points to one of them as slightly more reliable.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-08-01 | Chemical Physics Letters |