Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules
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This article is published in Progress of Theoretical Physics.The article was published on 1968-11-01 and is currently open access. It has received 78 citations till now. The article focuses on the topics: Charge conservation & Charge density.read more
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Journal ArticleDOI
Unrestricted Hartree–Fock theory and its applications to molecules and chemical reactions
Book ChapterDOI
Electronic Structure of Polymers
TL;DR: In this article, the development of microscopic models of the electronic structure of polymers in general and of conjugated organic polymers, in particular, is discussed and the results of the application of these and semi-empirical techniques to the carbon atomic chain to (CH) x and a series of related polymers.
Journal ArticleDOI
Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. II. Simple Open‐Shell Case
Josef Paldus,J. Čĺžzek +1 more
TL;DR: In this paper, the stability conditions for the solutions of the Hartree-Fock equations for the simple open-shell case, i.e., closed shell with one extra electron, are derived.
Journal ArticleDOI
Fundamental and defect properties of a crystalline conjugated polymer
TL;DR: In this paper, the fundamental and defect properties of a diacetylene polymer have been established by spectroscopic observations of samples ranging from large single crystals to amorphous powders.
Journal ArticleDOI
Electronic structure of higher acenes and polyacene: The perspective developed by theoretical analyses
TL;DR: In this paper, a review summarizes the theoretical investigations of poly- acene (PAC) research and the most recent computational analyses available in the literature are based on density functional the-ory (DFT) for PAC and on the complete active space self-consistent field (CASSCF) method for oligoacenes and suggest an undistorted symmetrical structure with an antiferromagnetic coupling of electrons.
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Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes
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Stability Conditions for the Solutions of the Hartree–Fock Equations for Atomic and Molecular Systems. II. Simple Open‐Shell Case
Josef Paldus,J. Čĺžzek +1 more