ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
3 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560400607
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