MCSCF PROPERTIES OF DIATOMIC MOLECULES, INCLUDING TRANSITION MOMENTS FOR CN BETWEEN NONORTHOGONAL STATES
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Date
1974
Journal Title
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Volume Title
Publisher
Ohio State University
Abstract
One-electron properties of the CN molecule and the transition moment of the CN (Red) band system at the equilibrium separation for the ground state have been calculated. The wave functions for the two electronic states involved in the CN (Red) transition were optimized individually and are nonorthogonal. The mathematical techniques used to evaluate the matrix elements of the dipole moment operator between nonorthogonal states will be discussed. Comparison of the calculated values with experimental results will be presented. In addition rigorous upper and lower bounds for the transition moments, determined by maximum and minimum limit theorems, will be given.
Description
Author Institution: NASA, Ames Research Center; Department of Chemistry, Stanford University