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On the calculation of molecular dipole moments

✍ Scribed by Claude Giessner-Prettre; Alberte Pullman

Publisher
Springer
Year
1968
Tongue
English
Weight
312 KB
Volume
11
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Molecular dipole moments calculated with
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Molecular dipole moments (MDM) of 32 molecules calculated with density functional (DFT) and Hartree-Fock (HF) methods are compared and analyzed. We found that calculations with DFT using a DZVPD (double-zeta plus polarization in valence orbitals and diffuse d functions on heavy atoms) basis set curr

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## Abstract We use a variation–perturbation method to calculate the electric polarizabilities and the electric dipole moment of the LiH molecule. We obtain 4.455 for the perpendicular polarizability and 4.001 (Γ—10^βˆ’24^ cm^3^) for the parallel polarizability. Our result for the electric dipole momen

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✍ Carl E. Waltz; Hae-Won Kim; Hendrik F. Hameka πŸ“‚ Article πŸ“… 1980 πŸ› John Wiley and Sons 🌐 English βš– 262 KB

## Abstract We use a previously proposed variation‐perturbation method to calculate the electric polarizabilities and the electric dipole moment at equilibrium nuclear distance of the BH molecule. We obtain 3.56 Γ— 10^βˆ’24^ cm^3^ for the perpendicular polarizability Ξ±~__xx__~ and 3.22 Γ— 10^βˆ’24^ cm^3^