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Dipole moments and electric field gradients for correlated wavefunctions of NO: The X 2Π, A 2Σ+, and D 2Σ+ states

✍ Scribed by Stephen P. Walch; William A. Goddard III

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
738 KB
Volume
33
Category
Article
ISSN
0009-2614

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✦ Synopsis

Recent experiments by

Bergeman and tire led to a dipole moment of l&l = 1 .lO k 0.03 D for the v = 3 vibrational level of the A* C' stzte of NO, whereas conflgxation interaction (CI) stud& by Green led to p = 0.39 D (N+O-), a serious discrepancy. We report herein ab initjo generalized valence bond (GVB) and GVB CI calculations resulting in a dipole moment of +I.36 at R, for the A'Z+ state; considering the espected decrease of p for increasing u, this is in reasonable agreement ~$ti~ ex P eriment. Theoretical values of the djpole moment, electric field gr;ldient. and excitation energies are reported for the X lx, A'S+, and D*C+ state!-of NO.

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