An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene
- 1 January 1980
- journal article
- Published by Elsevier in Chemical Physics
- Vol. 45 (1) , 109-118
- https://doi.org/10.1016/0301-0104(80)85173-1
Abstract
No abstract availableKeywords
This publication has 19 references indexed in Scilit:
- Conformational origin of peak structure arising in the XPS Spectrum of an isotactic polypropyleneTheoretical Chemistry Accounts, 1979
- An efficient procedure to evaluate long‐range coulombic interactions within the framework of the LCAO–CO method for infinite polymersInternational Journal of Quantum Chemistry, 1978
- On the calculation of long-range coulombic contributions to the direct space LCAO CO matrix elements of model polymersChemical Physics Letters, 1978
- A Floating Spherical Gaussian Orbital (FSGO) model for polymers: calculation of X-ray diffraction structure factorsChemical Physics, 1977
- Application of the floating spherical gaussian orbital (F.S.G.O.) model to the determination of photoelectron spectra of alkanesBulletin des Sociétés Chimiques Belges, 1976
- Ab Initio Calculations on Large MoleculesPublished by Elsevier ,1972
- Ab Initio Calculations on Large Molecules Using Molecular Fragments. Hydrocarbon CharacterizationsThe Journal of Chemical Physics, 1971
- Floating spherical Gaussian orbital model of molecular structure. IV. HydrocarbonsJournal of the American Chemical Society, 1968
- Floating Spherical Gaussian Orbital Model of Molecular Structure. I. Computational Procedure. LiH as an ExampleThe Journal of Chemical Physics, 1967
- Quantum theory of cohesive properties of solidsAdvances in Physics, 1956