Configuration Interaction in the Calculation of Oscillatory and Rotatory Intensities of Nonplanar pi-Electronic Systems.
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.
DEPARTMENT OF CHEMISTRY, UNIVERSITY OF UTAH, SALT CITY, UTAH 84112.
K K
KK
Cheong
A
A
Oshita
D J
DJ
Caldwell
H
H
Eyring