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Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2 by Edet F Archibong; Alain St-Amant is a Physics and Astronomy article available to read on EtoBox.
What is Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2 about?
CCSD T and B3LYP equilibrium geometries, harmonic vibrational frequencies and electron detachment energies are reported for GaP y and GaP y . GaP y has a 2 S q ground state with a 2 P state 2.30 kcalrmol above, while GaP has a 3 S y 2 3 Ž . y ground state and a P state at 2.10 kcalrmol. The calculated adiabatic electron affinity AEA of GaP is 1.94 eV. GaP has 2 1 Ž . Ž 2 . a A ground state. The B3LYP and CCSD T AEA of GaP B are 1.73 and 1.80 eV, respectively. The calculated 1 2 2 spacings between the low-lying states and vibrational frequencies of GaP y and GaP are compared with recent experimental 2 2 anion photoelectron data.
Who reads Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Edet F Archibong; Alain St-Amant
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2000
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)