ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
Four minimal Gaussian basis sets are generated for the second-row atoms Li through Ne. The first one, MINI-1, consists of a 3-term contraction of primitive Gaussian-type orbitals for 1s, 2s, and 2p atomic orbitals. The convenient shorthand notation would be (3,3) for Li—Be and (3,3/3) for B—Ne. The second one, MINI-2, can be represented by (3,3/4) for B—Ne. In the same way, MINI-3 is described as (4,3) for Li—Be, and MINI-3 and MINI-4 are represented by (4,3/3) and (4,3/4) for B—Ne, respectively. Although the four basis sets are the minimal type, they give the valence shell orbital energies which are close to those of DZ. These four and other sets derived from them are tested for the hetero- and homodiatomic molecules and some organic molecules. They are found to give the orbital energies that agree well with those given by extended calculations. Atomization energies and other spectroscopic constants are also calculated and compared with those of extended calculations. The results clearly indicate that the present basis sets can be used very effectively in the molecular calculations.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540010302
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