ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Second-order multiconfigurational Dirac-Fock self-consistant-field calculations are reported for the ground and low-lying excited states of boronlike ions, Ne+5, P+10, Ca+15, Mn+20, Zn+25, and Mo+37. Relativity alters an important class of strong configuration interaction, asymptotic CI, along the isoelectronic sequence, and multiconfigurational Dirac-Fock self-consistent-field calculations including n=2 and n=3 complexes are sufficient to accurately predict fine-structure splittings for larger Z, while for small Z, it is necessary to accurately account for the remaining dynamical correlation. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 813-823, 1998
Additional Material:
7 Tab.
Type of Medium:
Electronic Resource
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