ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Correlation-consistent valence basis sets were developed for the third-row main block elements (K, Ca, Ga - Kr) for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree-Fock and correlation calculations. Spin-orbit splittings for atoms and molecules are calculated and compared to experiment. These calculations use the approximate spin-orbit operator from the relativistic effective core potentials. The use of these results in the calculation of accurate thermochemical data is discussed. © 1997 John Wiley & Sons, Inc. This article is a US Government work and, as such, is in the public domain in the United States of America.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
