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Ab Initio Investigation of the Renner–Teller Effect in the A3Πu Electronic State of NCN

✍ Scribed by Miljenko Perić; Marija Krmar; Jelena Radić-Perić; Ljiljana Stevanović

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
172 KB
Volume
208
Category
Article
ISSN
0022-2852

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✦ Synopsis

Large-scale CI calculations are carried out to obtain accurate bending potential energy curves for the 1 3 A 1 and 2 3 B 1 components of the A 3 u electronic state of NCN and the electric transition moment functions for the A 3 u -X 3 - g spectral system of this molecule. These data are combined to compute the vibronic structure in the A 3 u state and the intensity distribution within the A 3 u -X 3 - g band system. The calculations reproduce reliably the results of recent measurements of the 000-000 and 010-010 transitions in the A 3 u -X 3 - g system by laser excitation spectroscopy [S. A.

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