Abstract
The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.
| Original language | English |
|---|---|
| Pages (from-to) | 3954-3960 |
| Number of pages | 7 |
| Journal | Journal of the American Chemical Society |
| Volume | 99 |
| Issue number | 12 |
| Publication status | Published - 1977 |
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ASJC Scopus subject areas
- Chemistry(all)
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Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds : Discussion and some calculational examples. / Ratner, Mark A; Sabin, John R.
In: Journal of the American Chemical Society, Vol. 99, No. 12, 1977, p. 3954-3960.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Some symmetry considerations concerning the role of atomic d orbitals in chemical bonds
T2 - Discussion and some calculational examples
AU - Ratner, Mark A
AU - Sabin, John R.
PY - 1977
Y1 - 1977
N2 - The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.
AB - The problem of the necessity for the inclusion of d orbitals in a computational basis set is discussed, with emphasis placed on the symmetry of the system under consideration. The distinction between qualitative and quantitative necessity for such inclusion is drawn on the basis of symmetry and illustrative examples, both computational and conceptual, for several simple systems are presented.
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UR - http://www.scopus.com/inward/citedby.url?scp=0043190361&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0043190361
VL - 99
SP - 3954
EP - 3960
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 12
ER -