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MRD-CI study of the electronic spectrum of Na2Cl

✍ Scribed by Z.-L. Cai; Gerhard Hirsch; Robert J. Buenker

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 550 KB
Volume: 246
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01158-4

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio electronic structure calculations are reported for 16 electronic states of Na2CI. Geometric parameters for the X 2A~ ground state are calculated at the SCF level and at the MRD-CI level by including 9 and 25 correlated electrons, respectively, with different basis sets. The potential energy curves of these states are calculated and their vertical excitation energies, oscillator strengths and radiative lifetimes are determined at the ground-state equilibrium conformation. The equilibrium geometries and adiabatic excitation energies for the three lowest-lying electronic excited states, 12B 2, 2 2A I and 12B~, are also calculated and compared with the results of previous theoretical calculations. Our findings are in good agreement with experimental data and compare favorably with those of other theoretical treatments where available.

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