Core‐electron binding energies from self‐consistent field molecular orbital theory using a mixture of all‐electron real atoms and valence‐electron model atoms

Charles M. Quinn; Maurice E. Schwartz

doi:10.1063/1.441728

Core‐electron binding energies from self‐consistent field molecular orbital theory using a mixture of all‐electron real atoms and valence‐electron model atoms

The Journal of Chemical Physics ◽

10.1063/1.441728 ◽

1981 ◽

Vol 74 (9) ◽

pp. 5181-5185 ◽

Cited By ~ 5

Author(s):

Charles M. Quinn ◽

Maurice E. Schwartz

Keyword(s):

Valence Electron ◽

Binding Energies ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Electron Model ◽

Core Electron ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Electron Binding Energies

Download Full-text

Studies of clusters using self-consistent field molecular orbital theory and a combination of all-electron real atoms and valence-electron model atoms

Surface Science ◽

10.1016/0039-6028(81)90209-0 ◽

1981 ◽

Vol 106 (1-3) ◽

pp. 258-264 ◽

Cited By ~ 12

Author(s):

Maurice E. Schwartz ◽

Charles M. Quinn

Keyword(s):

Molecular Orbital ◽

Valence Electron ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Electron Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Studies of clusters using self-consistent field molecular orbital theory and a combination of all-electron real atoms and valence-electron model atoms

Surface Science Letters ◽

10.1016/0167-2584(81)90334-0 ◽

1981 ◽

Vol 106 (1-3) ◽

pp. A174

Author(s):

MauriceE. Schwartz ◽

CharlesM. Quinn

Keyword(s):

Molecular Orbital ◽

Valence Electron ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Electron Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Studies of valence and core electron binding energies by a valence–electron molecular orbital theory based on model potentials

Faraday Discussions of the Chemical Society ◽

10.1039/dc9725400021 ◽

1972 ◽

Vol 54 (0) ◽

pp. 21-25 ◽

Cited By ~ 8

Author(s):

Maurice E. Schwartz

Keyword(s):

Molecular Orbital ◽

Valence Electron ◽

Binding Energies ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Core Electron ◽

Model Potentials ◽

Electron Binding Energies ◽

Electron Binding

Download Full-text

A Delta Self-Consistent-Field Study of Core Electron Binding Energies of Model Molecules for the Aluminum/Polythiophene Interface

The Journal of Physical Chemistry ◽

10.1021/j100045a018 ◽

1995 ◽

Vol 99 (45) ◽

pp. 16597-16601 ◽

Cited By ~ 7

Author(s):

M. Boman ◽

H. Aagren ◽

S. Stafstroem

Keyword(s):

Field Study ◽

Binding Energies ◽

Core Electron ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Electron Binding Energies ◽

Electron Binding

Download Full-text

Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c02380 ◽

2021 ◽

Vol 12 (38) ◽

pp. 9353-9359

Author(s):

J. Matthias Kahk ◽

Georg S. Michelitsch ◽

Reinhard J. Maurer ◽

Karsten Reuter ◽

Johannes Lischner

Keyword(s):

Binding Energies ◽

Core Electron ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Electron Binding Energies ◽

Electron Binding

Download Full-text

A test of the bay-region mechanism in carcinogenesis for monomethyl benz[a]anthracenes in a self-consistent-field molecular orbital theory

Mutation Research Letters ◽

10.1016/0165-7992(86)90136-3 ◽

1986 ◽

Vol 175 (1) ◽

pp. 1-4 ◽

Cited By ~ 1

Author(s):

Rabi Majumdar ◽

Ashoke R. Thakur ◽

Satish C. Mathur ◽

Keya Roy ◽

Ramadhar Singh

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electron–Nucleus Correlation Functional

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.82.1133 ◽

2009 ◽

Vol 82 (9) ◽

pp. 1133-1139 ◽

Cited By ~ 18

Author(s):

Yutaka Imamura ◽

Yasuhiro Tsukamoto ◽

Hiroyoshi Kiryu ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Molecular‐Orbital Theory for Infinite Systems: Self‐Consistent Field Perturbation Treatment of Hydrogen‐Bonded Molecules

The Journal of Chemical Physics ◽

10.1063/1.1676657 ◽

1971 ◽

Vol 55 (8) ◽

pp. 3743-3751 ◽

Cited By ~ 27

Author(s):

J. Bacon ◽

F. P. Santry

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Field Perturbation ◽

Infinite Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Hydrogen Bonded

Download Full-text

Self‐Consistent‐Field Molecular Orbital Theory of the Chemical Bond. I. Formal Theory

The Journal of Chemical Physics ◽

10.1063/1.1672211 ◽

1969 ◽

Vol 51 (4) ◽

pp. 1559-1566 ◽

Cited By ~ 26

Author(s):

David Peters

Keyword(s):

Chemical Bond ◽

Molecular Orbital ◽

Formal Theory ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Mutagenicity and K-region reactivity of monomethyl derivatives of benz(a)anthracene in a self-consistent-field molecular orbital theory

Biochemical and Biophysical Research Communications ◽

10.1016/0006-291x(82)91786-7 ◽

1982 ◽

Vol 106 (3) ◽

pp. 836-841 ◽

Cited By ~ 6

Author(s):

Rabi Majumdar ◽

S.C. Mathur ◽

Keya Roy

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Derivatives Of

Download Full-text