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.
Cheong
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KK
DEPARTMENT OF CHEMISTRY, UNIVERSITY OF UTAH, SALT CITY, UTAH 84112.
Oshita
A
A
Caldwell
D J
DJ
Eyring
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H