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Transition moments, band strengths, and line strengths for NaH

Edward S. SachsDepartment of Chemistry, University of Chicago, Chicago, Illinois 60637Juergen HinzeDepartment of Chemistry, University of Chicago, Chicago, Illinois 60637Nora H. SabelliComputer Center, University of Illinois at Chicago Circle, Chicago, Illinois 60680
1975en
ABI

Аннотация

Electronic transition moments, as functions of internuclear separation, are calculated for the A1Σ+ → X1Σ+, B1Π → X1Σ+, B1Π → A1Σ+, c3Σ+ → a3Σ+, b3Π → a3Σ+, and b3Π → c3Σ+ transitions in NaH from ab initio molecular wavefunctions. Reduced line strengths, band strengths, band oscillator strengths, and band Einstein coefficients are calculated for the observed A1Σ+ → X1Σ+ transition, and are compared to experimental band intensities. Also calculated are Franck–Condon factors and R centroids, and the effects of various approximations used in treating experimental data are analyzed.

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