Journal ArticleDOI
AB initio energy band structure of polysulfur nitride, (SN)x
TLDR
In this article, all electron energy band structure was reported for an infinite one-dimensional model of polysulfur nitride, (SN) x, using the ab initio LCAO Hartree-Fock method.About:
This article is published in Physics Letters A.The article was published on 1975-11-17. It has received 38 citations till now. The article focuses on the topics: Ab initio & Nitride.read more
Citations
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Ab initio studies on polymers. I. The linear infinite polyyne
TL;DR: In this paper, the Hartree-Fock-level analysis of the linear infinite chain of carbon atoms (polyyne) with the aid of the crystal orbital method is presented.
Journal ArticleDOI
Ab initio Hartree–Fock crystal orbital studies. Energy bands in polyene reconsidered
TL;DR: In this paper, an ab initio "exact exchange" LCAO Hartee-Fock (HF) energy bands for polyene models with equal bond lengths are given.
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.
Journal ArticleDOI
Electronic structure of highly conducting polymers
TL;DR: In this paper, the results of ab initio SCF LCAO crystal orbital calculations are presented for pure and doped polyacetylenes, polydiacetylene backbones, stacked TCNQ and TTF columns and for linear chains of (SNI)X.
Journal ArticleDOI
A review of linear carbon chains
Kan Zhang,Yifan Zhang,Lei Shi +2 more
TL;DR: In this article, the authors summarized recent studies of polyynic linear carbon chains (LCCs) from both theoretical and experimental aspects and highlighted perspectives to point out the further investigations of the materials.
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.
Journal ArticleDOI
Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems
J. A. Pople,G. A. Segal +1 more
TL;DR: In this paper, the authors modified the self-consistent molecular orbital theory with complete neglect of differential overlap (CNDO) presented in earlier papers and applied it to symmetrical triatomic (AB2) and tetratomic (AB3) molecules.
Journal ArticleDOI
Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case
G. del Re,Janos Ladik,G. Biczó +2 more
Journal ArticleDOI
Superconductivity in Polysulfur Nitride ( SN ) X
TL;DR: The inorganic crystalline polymer polysulfur nitride has been found to become superconducting with a transition temperature of (0.26, 0.03) K as mentioned in this paper.
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