Calculation of molecular ESCA spectra by the multiple-scattering-Xα method
Authors:
- 15 May 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 58 (10) , 4265-4277
Abstract
The recently developed multiple‐scattering method has been applied to the solution of the approximate SCF (Xα) equations. Through the concept of the transition state, it is possible with this method to estimate the ionization energies measured in electron spectroscopy (ESCA) experiments. Comparisons with experimental ionization energies for several small molecules (i.e., CF4, NH3, N2, CO, NO, CO2, N2O, C3O2) show in general, better agreement than semiempirical orbital energies and about the same as ab initio MO‐LCAO‐SCF orbital energies.Keywords
This publication has 27 references indexed in Scilit:
- Optimization of the Statistical Exchange Parameterfor the Free Atoms H through NbPhysical Review B, 1972
- Chemical Bonding of a Molecular Transition-Metal Ion in a Crystalline EnvironmentPhysical Review B, 1972
- Green's-Function Method with ``Non-muffin-tin'' Potentials for Molecules and ClustersThe Journal of Chemical Physics, 1972
- Methane calculations using the multiple-scattering technique with x α exchangeInternational Journal of Quantum Chemistry, 1972
- Localized and Delocalized 1s Hole States of the O 2 + Molecular IonThe Journal of Chemical Physics, 1972
- Approximate Numerical Hartree—Fock Method for Molecular CalculationsThe Journal of Chemical Physics, 1971
- Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4The Journal of Chemical Physics, 1967
- Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular IonsThe Journal of Chemical Physics, 1966
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- A Simplification of the Hartree-Fock MethodPhysical Review B, 1951