Journal ArticleDOI
The energy band structure of polyfluoroethylene: Influence of chemical substitution and conformation
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In this paper, the potential energy surface as a function of the rotation angle about the CC bond was investigated and compared with the experimental ESCA spectrum of poly(tetrafluoroethylene).About:
This article is published in Chemical Physics.The article was published on 1985-05-15. It has received 26 citations till now. The article focuses on the topics: Ab initio & Potential energy surface.read more
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Electronic structure of poly(tetrafluoroethylene) studied by UPS, VUV absorption, and band calculations
Kazuhiko Seki,Hiroshi Tanaka,Toshiaki Ohta,Yuriko Aoki,Akira Imamura,H. Fujimoto,Hiromichi Yamamoto,Hiroo Inokuchi +7 more
TL;DR: In this paper, the electronic structure of poly(tetrafluoroethylene) (PTFE) was studied by UPS, VUV absorption, and ab-initio MO calculations, which indicated that the uppermost part of the valence band is formed from the C and F 2p orbitals with C-C bonding and C-F antibonding combinations.
Journal ArticleDOI
Polymers as solids: a quantum mechanical treatment
TL;DR: In this article, Hartree-Fock and correlation corrected band structure calculation methods for periodic polymers are described together with many applications, such as predicting polymers with several optimal properties, and extending them to 3D periodic solids.
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Gauche, Ortho, and Anti Conformations of Saturated A4X10 Chains: When Will All Six Conformers Exist?
TL;DR: In this paper, the A4X10 dihedral angle ω was optimized at the HF/6-31G* level as a function of the AAAA dihedral angles ω.
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Polarized VUV absorption and reflection spectra of oriented films of poly(tetrafluoroethylene) (CF2)n and its model compound
TL;DR: In this article, the polarization and chain-length dependence of oriented films of polytetrafluoroethylene (PTFE) and perfluorotetracosane (PFT) n-C24F50.
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Intramolecular energy-band dispersion in oriented thin films of n-CF3(CF2)22CF3 observed by angle-resolved photoemission with synchrotron radiation
TL;DR: In this article, angle-resolved ultraviolet photoelectron spectra were measured for oriented films of perfluorotetracosane, n-CF3(CF2)22CF3, as a model compound of poly(tetrafluoroethylene) using synchrotron radiation.
References
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Journal ArticleDOI
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
TL;DR: In this article, a least square representation of Slater-type atomic orbitals as a sum of Gaussian-type orbitals is presented, where common Gaussian exponents are shared between Slater−type 2s and 2p functions.
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Structures of Molecules and Crystals of Fluoro-Carbons
C. W. Bunn,E. R. Howells +1 more
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Partial disordering and crystal transitions in polytetrafluoroethylene
E . S. Clark,L. T. Muus +1 more
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Electronic Structures of Linear Polymers. II. Formulation and CNDO/2 Calculation for Polyethylene and Poly(tetrafluoroethylene)
TL;DR: In this article, the Hartree-Fock procedure for infinite linear polymers is formulated by the use of the cyclic boundary condition and an actual calculation using this procedure is carried out for the various conformations of infinite polyethylene and poly(tetrafluoroethylene) in the semi-empirical CNDO/2 SCF approximation.
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Crystal structure of the low temperature phase (II) of polytetrafluoroethylene
J. J. Weeks,E.S. Clark,R.K. Eby +2 more
TL;DR: In this article, an electron diffraction pattern from polytetrafluoroethylene in Phase II was analyzed to determine a chain conformation of 2.1598 CF2 units per turn of the helix.