ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A contracted [9s6p2d] basis set derived from Dunning's (14s11p5d) primitive Gaussian set for bromine has been used in ab initio molecular orbital calculations of the dissociation energies of HBr, CH3Br, and Br2, the ionization potentials of Br and HBr, and the electron affinity of Br. The calculated energies are within 0.1 eV of the experimental values. This is similar to the accuracy obtained in a previous study, also using a contracted [9s6p2d] basis set, of the dissociation and ionization energies of the GeHn, AsHn, and SeHn hydrides.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400607
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