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Dipole moment derivatives of H2O and H2S

โœ Scribed by R.D. Amos

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
539 KB
Volume
108
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The dipole and quadrupole derivatives of Hz0 and HzS are calculated antiytically using the coupled Hartree-Fock method fust proposed by Gerratt and Mills. The greater efficiency of this method aUows SCF \vavefunctions very close IO the Harrrec-Fock limit to be used. Agreemen: with experimental dLltn is good.

0 009-2614/84/S 03.00 0 Elsevier Science Publishers B.V.

(North-Holland Physics Publishing Division)

Volume 10s. number 2

CHEhllCAL PHYSICS LETl-ERS

๐Ÿ“œ SIMILAR VOLUMES

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โœ R.D. Amos ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 382 KB

Analytical derivative techniques are used to obtain the dipole moment derivatives and harmonic frequencies of CzI-Iz and C2H4 usmg SCF wavefunctions and large b&s sets. The infrared intensities within the harmonic approximation are obtained. The multipole moments and polartiabililies are also calcul

Microwave spectroscopic determination of
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Stark effects were measured for the 2r2-lo1 (85 GHz) and 441-330 (266 GHz) transitions of cyclopropenylidene, C3H2, with a parallel-plate cell designed for transient molecules. From the least-squares analysis of the Stark shifts the dipole moment of &Hz was determined to be 3.43( 2) D, where the err