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- W2002173613 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." @default.
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- W2002173613 date "2003-08-01" @default.
- W2002173613 modified "2023-10-18" @default.
- W2002173613 title "Size-consistent ab initio calculation of the electric quadrupole moment of Cl2" @default.
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- W2002173613 doi "https://doi.org/10.1016/s0009-2614(03)01286-7" @default.
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