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:
Ground state single determinant LCAO-MO-SCF wave functions, using a large contracted Gaussian basis set (6s, 2p, 1d/3s, 1p), have been computed for the 9 electron molecular systems of CH3 and NH3+. The minimum energies obtained using Roothaan's open shell SCF procedure for the planar equilibrium geometries were -39.5703 Hartree for CH3 and -55.8945 Hartree for NH3+. Additional properties such as electron populations and multiple moments were calculated from the planar wave functions.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560060302
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