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Size-consistent ab initio calculation of the electric quadrupole moment of Cl2

✍ Scribed by J.M. Junquera-Hernández; J. Sánchez-Marı́n; V. Pérez-Mondéjar; A.Sánchez de Merás

Book ID
104108518
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
231 KB
Volume
378
Category
Article
ISSN
0009-2614

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✦ Synopsis

The molecular electric quadrupole moment (H) 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 H 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 Â 10 À40 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.

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✍ Hans-Joachim Werner; A.D. Buckingham 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 485 KB

The potential energy and dipole moment functions of the X 2fI ground state of the GeH radical have been computed using highly correlated SCEP CEPA electronic wavefunctions. The calculated dipole moment pa in the vibrational ground state is 0.16 D (Ge+ H-). This result questions the value of 1.24 D