Electronic structure of GaAs2
- 15 September 1987
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 87 (6), 3518-3521
- https://doi.org/10.1063/1.452996
Abstract
Complete active space MCSCF (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations are carried out on the electronic states of GaAs2. Three electronic states, namely, 2B2, 2A1, and 2B1 are found among which the 2B2 state is the lowest state. The 2A1 state is about 29.4 kcal/mol above the 2B2 state while the CASSCF splitting of the 2B1 state with respect to the 2B2 state is 41 kcal/mol. The equilibrium geometries of all the three states are isosceles triangles. The 2B2 ground state exhibits greater As–As bonding and ionic character than the 2A1 state, which shows enhanced Ga–As bonding.Keywords
This publication has 9 references indexed in Scilit:
- Electronic states of GaAs and GaAs+The Journal of Chemical Physics, 1987
- Theoretical investigation of spectroscopic properties of As2Journal of Molecular Spectroscopy, 1987
- CAS SCF/CI calculations of low-lying states of SnH2Chemical Physics Letters, 1986
- A b i n i t i o relativistic effective potentials with spin-orbit operators. II. K through KrThe Journal of Chemical Physics, 1986
- Picosecond time-of-flight measurements of minority electrons in GaAs/AlGaAs quantum well structuresApplied Physics Letters, 1986
- An empirical pseudopotential analysis of (100) and (110) GaAs-AlxGa1-xAs heterojunctionsJournal of Physics C: Solid State Physics, 1986
- Confined electron states in GaAs-Ga1-xAlxAs (0.2⩽x⩽1.0) superlatticesJournal of Physics C: Solid State Physics, 1986
- Reconstruction of the (110) surface of III–V semiconductor compoundsSurface Science, 1981
- Geometry of the abrupt (110) Ge/GaAs interfaceJournal of Vacuum Science and Technology, 1981