In:
The Journal of Chemical Physics, AIP Publishing, Vol. 64, No. 12 ( 1976-06-15), p. 5142-5151
Abstract:
Three basis sets (minimal s–p, extended s–p, and minimal s–p with d functions on second row atoms) are used to calculate geometries and binding energies of 24 molecules containing second row atoms. d functions are found to be essential in the description of both properties for hypervalent molecules and to be important in the calculations of two-heavy-atom bond lengths even for molecules of normal valence.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1976
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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