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

✍ Scribed by R.D. Amos

• Publisher: Elsevier Science
• Year: 1985
• Tongue: English
• Weight: 382 KB
• Volume: 114
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(85)85044-2

✦ Synopsis

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 calculated