Configuration interaction effects in molecular spectra. N2: a case study

• Published in: Physica scripta Vol. 37; no. 5; pp. 682 - 693
• Main Authors: Carroll, P K, Hagim, Kh I
• Format: Journal Article
• Language: English
• Published: Stockholm IOP Publishing 01.05.1988; Royal Swedish Academy of Sciences
• Subjects: Atomic and molecular physics; Electron correlation calculations for atoms and molecules; Electronic structure of atoms, molecules and their ions: theory; Exact sciences and technology; Physics; Potential energy curve; Matrix diagonalization; Theoretical study; Rydberg state; Isotopic species; Configuration interaction; Rovibronic transition; Vacuum ultraviolet spectrum; Absorption spectrum; Inorganic compound; Diatomic molecule; Nitrogen Molecules; Matrix method; Vibronic transition; Electronic transition
• ISSN: 1402-4896; 0031-8949; 1402-4896
• DOI: 10.1088/0031-8949/37/5/005

A summary is given of configuration interaction (CI) effects in diatomic molecules with particular reference to the interpretation of iregularities and anomalies in observed spectra. The Born-Oppenheimer approximation and the method of matrix diagonalization are reviewed. A brief discussion is given of N2 molecular orbital configurations, and some examples of CI effects observed in the emission spectrum are cited. A historical note on the evolution of understanding of the far ultraviolet absorption spectrum in N2 is presented. Earlier work on (N-14)2 is summarized, and examples from new results obtained for the vibronic levels of (N-15)2 are given together with some rotational structures calculated for both isotopes. (C.D.)