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SCF dipole moment derivatives, harmonic frequencies and infrared intensities for C2H2 and C2H4

โœ Scribed by R.D. Amos


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
60 KB
Volume
122
Category
Article
ISSN
0009-2614

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SCF dipole moment derivatives, harmonic
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