Abstract
A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3 (X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si 2H6. An explanation of this observation is offered.
| Original language | English |
|---|---|
| Pages (from-to) | 1521-1527 |
| Number of pages | 7 |
| Journal | Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics |
| Volume | 74 |
| DOIs | |
| Publication status | Published - 1978 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
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Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides. / Topiol, Sid; Moskowitz, Jules W.; Frost, Arthur A.; Ratner, Mark A.
In: Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, Vol. 74, 1978, p. 1521-1527.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Pseudopotential floating spherical gaussian orbital calculations on group IV hydrides
AU - Topiol, Sid
AU - Moskowitz, Jules W.
AU - Frost, Arthur A.
AU - Ratner, Mark A
PY - 1978
Y1 - 1978
N2 - A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3 (X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si 2H6. An explanation of this observation is offered.
AB - A modification of the floating spherical gaussian orbital (F.S.G.O.) method, in which the core orbitals are replaced by a pseudopotential, is used to perform electronic structure calculations on the series of group IV compounds XH3, YH3 (X, Y = C, Si, Ge). The good geometry predictions of the all electron F.S.G.O. method for such group IV compounds are reproduced in the present scheme. In addition a partial improvement of the orbital energies over those of the all-electron F.S.G.O. results for C2H6 is observed. Rather good orbital energies are also found for Si 2H6. An explanation of this observation is offered.
UR - http://www.scopus.com/inward/record.url?scp=0142106686&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0142106686&partnerID=8YFLogxK
U2 - 10.1039/F29787401521
DO - 10.1039/F29787401521
M3 - Article
AN - SCOPUS:0142106686
VL - 74
SP - 1521
EP - 1527
JO - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
JF - Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
SN - 0300-9238
ER -