AB initio calculations of oscillator and rotatory strengths in the random-phase approximation: planar and twisted butadiene

✍ Scribed by Thomas D. Bouman; Aage E. Hansen

• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 426 KB
• Volume: 53
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)80414-x

✦ Synopsis

Minimal basis set (STO4G) ab initio calculations in the randomphase approximation (RPA) are presented for the ordinary and rotatory intensities of the low-Iying electronic transitions of twisted cis-butadiene. and planar trams-butadiene. The formally equivalent intensities agree much better in the RPA thau in either monoexcited CI or Hartree-Fock virtual orbital calculations. Comparisons with other work are given, and an explanation is suggested for the sensitivity of the rotatory strengths to substituents.