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Theoretical study of the nitric oxide ϵ and 11000 Å bands

✍ Scribed by Jeffrey A. Sheehy; Charles W. Bauschlicher Jr.; Stephen R. Langhoff; Harry Partridge

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
721 KB
Volume
225
Category
Article
ISSN
0009-2614

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✦ Synopsis

Potential-energy curves, transition-moment functions, Einstein A coefficients, and radiative lifetimes associated with the D 2Z+ Rydberg state of nitric oxide are calculated in large Gaussian basis sets employing internally contracted multireference configuration interaction from stat&averaged complete-active-space self-consistent-field wavefunctions. 'Ihe c (D 2E+-X a) and 11000 A (D 'Z+-A2Z+) bands are the main focus of this work; a D 2C+ (v'=O) radiative lifetime of 19.23 ns is obtained, in excellent agreement with experimental values.

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