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A computational study of the electron detachment energies of Al2As2 − and Al3As3
Ab initio and density functional theory calculations are reported for the low-lying electronic states of Al 2 As 2 − , Al 2 As 2 , Al 3 As 3 − , and Al 3 As 3 . The 2 B 2g ground electronic state of Al 2 As 2 − has a rhombic structure with the Al atoms occupying the shorter diagonal. In contrast, th...
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| Published in: | Molecular physics 2003-09, Vol.101 (17), p.2785-2792 |
|---|---|
| Main Authors: | , |
| Format: | Article |
| Language: | English |
| Online Access: | Get full text |
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| Summary: | Ab initio and density functional theory calculations are reported for the low-lying electronic states of Al
2
As
2
−
, Al
2
As
2
, Al
3
As
3
−
, and Al
3
As
3
. The
2
B
2g
ground electronic state of Al
2
As
2
−
has a rhombic structure with the Al atoms occupying the shorter diagonal. In contrast, the As atoms occupy the shorter diagonal of the ground state rhombic structure of Al
2
As
2
. Electron detachment energies computed for Al
2
As
2
−
are presented and discussed. The adiabatic electron affinity of Al
2
As
2
−
is calculated to be 2.1 eV at the CCSD(T) level, using B3LYP and MP2 optimized geometries. The ground states of both Al
3
As
3
−
(
2
A
1
′) and Al
3
As
3
(
1
A
1
′) have planar hexagonal D
3h
geometry. Electron detachment energies computed for the anion are reported. At the CCSD(T)//B3LYP level, the electron affinity of Al
3
As
3
is calculated to be 2.47 eV. |
|---|---|
| ISSN: | 0026-8976 1362-3028 |
| DOI: | 10.1080/0026897031000108014 |