Configuration Interaction in the Calculation of Oscillatory and Rotatory Intensities of Nonplanar pi-Electronic Systems.

Abstract:

:The interaction of configurations, including all possible singly excited configurations, is incorporated into the calculation of oscillatory and rotatory intensities of simple nonplanar pi-electronic systems such as skewed butadiene and acrolein. The results are discussed in terms of the reliability of the (self-consistent field)-(linear combination of atomic orbitals)-(molecular orbital) wave functions employed.

authors

Cheong KK,Oshita A,Caldwell DJ,Eyring H

doi

10.1073/pnas.67.4.1727

subject

Has Abstract

pub_date

1970-12-01 00:00:00

pages

1727-33

issue

4

eissn

0027-8424

issn

1091-6490

journal_volume

67

pub_type

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