Abstract
A recently proposed model potential scheme is used to replace the Is core orbitals for carbon in FSGO calculations. Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.
| Original language | English |
|---|---|
| Pages (from-to) | 4276-4278 |
| Number of pages | 3 |
| Journal | Journal of the American Chemical Society |
| Volume | 99 |
| Issue number | 13 |
| Publication status | Published - 1977 |
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ASJC Scopus subject areas
- Chemistry(all)
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A new, simple ab initio pseudopotential for use in floating spherical gaussian orbital calculations. 2. Some results for hydrocarbons. / Topiol, S.; Frost, A. A.; Moskowitz, J. W.; Ratner, Mark A.
In: Journal of the American Chemical Society, Vol. 99, No. 13, 1977, p. 4276-4278.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A new, simple ab initio pseudopotential for use in floating spherical gaussian orbital calculations. 2. Some results for hydrocarbons
AU - Topiol, S.
AU - Frost, A. A.
AU - Moskowitz, J. W.
AU - Ratner, Mark A
PY - 1977
Y1 - 1977
N2 - A recently proposed model potential scheme is used to replace the Is core orbitals for carbon in FSGO calculations. Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.
AB - A recently proposed model potential scheme is used to replace the Is core orbitals for carbon in FSGO calculations. Comparisons with all-electron FSGO results indicate good agreement for C2H6, C2H4, C2H2, C3H6 (cyclopropane), and LiCH3.
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UR - http://www.scopus.com/inward/citedby.url?scp=33847087854&partnerID=8YFLogxK
M3 - Article
VL - 99
SP - 4276
EP - 4278
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 13
ER -