Add to ORKGIn the family of molecules of oxygen-containing organic compounds correlation between the first empirically determined ionization potentials and the energies of deep-seated molecular orbitals has been calculated by the ab initio method of RHF-6-31G**. This dependence is observed in oxygen- containing compounds of different classes and is related to the exchange and Coulomb interaction of electrons. The results obtained were confirmed by statistical data processing
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O...
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O...
Theoretical studies of valence-electron (1πg, 1πu, 3σg) photoexcitation and ionization cross section...
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excit...
The UV absorption spectra of the charge transfer (CT) complexes formed by iodine with ethylenimine, ...
The present thesis is based upon two papers concerning the core-valence double onization of molecu...
The ionization potential of O2 was measured by the technique of high resolution photoelectron spectr...
The calculation of redox potentials involves large energetic terms arising from gas phase ionization...
Simple potential models relating experimental 1s electron ionization energies for B, N (sp and sp(3)...
Author Institution: Department of Chemistry, New York UniversityCalculation of the Hartree-Fock Mole...
Author Institution: Department of Chemistry, New York UniversityCalculation of the Hartree-Fock Mole...
Total ionization cross sections by electron impact are calculated for H2O, NH3 and CH4 molecules by ...
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excit...
Total ionization cross sections by electron impact are calculated for H2O, NH3 and CH4 molecules by ...
The energy, I, of ionizing an electron from an orbital Ø is given, in general, by the relation I = -...
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O...
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O...
Theoretical studies of valence-electron (1πg, 1πu, 3σg) photoexcitation and ionization cross section...
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excit...
The UV absorption spectra of the charge transfer (CT) complexes formed by iodine with ethylenimine, ...
The present thesis is based upon two papers concerning the core-valence double onization of molecu...
The ionization potential of O2 was measured by the technique of high resolution photoelectron spectr...
The calculation of redox potentials involves large energetic terms arising from gas phase ionization...
Simple potential models relating experimental 1s electron ionization energies for B, N (sp and sp(3)...
Author Institution: Department of Chemistry, New York UniversityCalculation of the Hartree-Fock Mole...
Author Institution: Department of Chemistry, New York UniversityCalculation of the Hartree-Fock Mole...
Total ionization cross sections by electron impact are calculated for H2O, NH3 and CH4 molecules by ...
Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excit...
Total ionization cross sections by electron impact are calculated for H2O, NH3 and CH4 molecules by ...
The energy, I, of ionizing an electron from an orbital Ø is given, in general, by the relation I = -...
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O...
Ab initio S.C.F. molecular orbital calculations have been carried out for the molecules C3H6O, C4H6O...
Theoretical studies of valence-electron (1πg, 1πu, 3σg) photoexcitation and ionization cross section...