ISSN:
1434-6079
Keywords:
31.20.D
;
31.50
;
32.20.J
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Quantum chemical ab initio calculations have been performed for the ground state and for several excited states of the F3+ ion (F IV). Three levels of accuracy have been used: Frozen-core SCF calculations (FRC-SCF) to determine orbital energies ε nl and quantum defects δ l for excited Rydberg orbitalsnl; frozen-core SCF followed by CI calculations (FRC-CI) which account for multiplet splittings and configuration mixings, and multi-configuration coupled-electron-pair approximation (MC-CEPA) calculations which include dynamic correlation effects. The accuracy of the calculated excitation energies is in the order of 5000 cm−1 at the FRC-CI level and in the order of 500 cm−1 at the MC-CEPA level. This latter error amounts to about 0.1% for excitation energies in the range of 400000 to 600000 cm−1. The MC-CEPA calculations have been performed for 17 experimentally known states and for 14 experimentally unknown states, in particular for the configurations 2s2p 2 (2 D)3s, 2s 2p 2(2 S)3s, 2s 2 2p 4p, and 2s 2 2p 5p.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01436533
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