Abstract
Ab-initio calculations are performed for the ZnCl2 molecules, employing recently-developed pseudopotential methods. Two separate calculations are discussed, one treating the d-electrons explicitly, the other including the d's in the core. The description of the valence region seems satisfactory, with only negligible errors arising from the use of the pseudopotential. Comparison is made to the photoelectron spectrum, and to the ZnF2 molecule.
| Original language | English |
|---|---|
| Pages (from-to) | 495-499 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 46 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Mar 15 1977 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
Pseudopotential calculations : some electronic properties of zinc dichloride. / Ratner, Mark A; Moskowitz, Jules W.; Topiol, Sid.
In: Chemical Physics Letters, Vol. 46, No. 3, 15.03.1977, p. 495-499.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Pseudopotential calculations
T2 - some electronic properties of zinc dichloride
AU - Ratner, Mark A
AU - Moskowitz, Jules W.
AU - Topiol, Sid
PY - 1977/3/15
Y1 - 1977/3/15
N2 - Ab-initio calculations are performed for the ZnCl2 molecules, employing recently-developed pseudopotential methods. Two separate calculations are discussed, one treating the d-electrons explicitly, the other including the d's in the core. The description of the valence region seems satisfactory, with only negligible errors arising from the use of the pseudopotential. Comparison is made to the photoelectron spectrum, and to the ZnF2 molecule.
AB - Ab-initio calculations are performed for the ZnCl2 molecules, employing recently-developed pseudopotential methods. Two separate calculations are discussed, one treating the d-electrons explicitly, the other including the d's in the core. The description of the valence region seems satisfactory, with only negligible errors arising from the use of the pseudopotential. Comparison is made to the photoelectron spectrum, and to the ZnF2 molecule.
UR - http://www.scopus.com/inward/record.url?scp=49449119545&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=49449119545&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(77)80638-6
DO - 10.1016/0009-2614(77)80638-6
M3 - Article
VL - 46
SP - 495
EP - 499
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3
ER -