Theory of Electronic Structures and Lattice Distortions in Polyacetylene and Itinerant Peierls Systems. IV : Coulomb Effects on Polarons
スポンサーリンク
概要
- 論文の詳細を見る
Effect of the π electron Coulomb interaction on polarons in trans-polyacetylene are studied by using the PPP Hamiltonian model developed in preceding papers of this series. A polaron accompanies localized modulations of the charge density (CD), spin density (SD) and spin bond order (SBO) as well as a lattice distortion which is almost identical with the bond order (BO) modulation. The lattice distortion can have the reversal of the dimerization phase in a central region of polaron, so that the polaron looks as if a bound state of a soliton like kink and an antikink. The SD and CD modulations have their maxima not at the polaron center but at somewhat outside wings, so that they have a dip in a central region. The CD modulation is wider than the SD modulation and the lattice distortion. The CD modulation is much enhanced and expanded but the SD modulation is suppressed and contracted by the screening of the long rang part of the Coulomb interaction. The formation energy of a polaron is decreased by a much less amount than charged solitons upon the long range part screening. A polaron accompanies four localized levels in the gap which are sensitively dependent on the screening of the Coulomb interaction. A suitably screened Coulomb potential can give the polaron and soliton levels in agreement with the experimental data. Not only the localized levels but also the polarization effect in the valence band has important contributions to the CD and SD modulations.
- 理論物理学刊行会の論文
- 1983-12-25
著者
-
Fukutome Hideo
Department Of Physics Faculty Of Science Kyoto University
-
Sasai Masaki
Department Of Applied Physics Grad. Sch. Of Engineering Nagoya University
-
SASAI Masaki
Institute for Molecular Science
-
FUKUTOME Hideo
Department of Physics, Faculty of Science, Kyoto University
関連論文
- Unrestricted Hartree-Fock Studies on the Electronic Structures of the Carbenes CH_2, CHF and CF_2
- The Unrestricted Hartree-Fock Theory of Chemical Reactions. IV : Singlet Radical States with "Antiferromagnetic" Spin Orderings in Four-Center Exchange Reaction of Hydrogen Molecules
- 2P309 前体節中胚葉の2次元モデルによる分節時計の振動メカニズムの研究(数理生物学,第48回日本生物物理学会年会)
- 1P314 KaiCタンパク質の概日振動シミュレーションにおけるリン酸化サイクルとATPase活性の協調(非平衡・生体リズム,第48回日本生物物理学会年会)
- 2P047 ヘモグロビンの酸素結合のエネルギーランドスケープ描像 : カメレオンモデルによる研究(蛋白質-物性(安定性,折れたたみなど),第48回日本生物物理学会年会)
- 2P062 リボソーム蛋白質S6のフォールディング機構の統計力学的解析(蛋白質-物性(安定性,折れたたみなど),第48回日本生物物理学会年会)
- Group Theoretical Classification of Solutions of the Unrestricted Hartree-Fock Equation in Molecular Systems with a Spatial Point Symmetry
- Electronic and Lattice Structures of Isolated Se Chains and Defects in Them.II
- Resonating Hartree-Bogoliubov Theory--Application to a Description of Multiple Shapes Coexistence in Nuclei (原子核集団ダイナミックスの新動向)
- Degeneracy in the Crystal Structure of As_2S_3
- The SDW-CDW Phase Transition in the One Dimensional Extended Hubbard Model
- Resonating Hartree-Fock Studies on Electronic Structures of Excited States in the One Dimensional Bond Alternated Hubbard Model
- Resonating Hartree-Fock Studies on Electron Correlation and Bond Alternation in the One Dimensional Half Filled Hubbard Model
- Application of the Improper Hartree-Bogoliubov Formalism to the Schematic Model of Odd Nuclei
- A Variational Foundation of the Improper Hartree-Bogoliubov Formalism
- A New Fermion Many-Body Theory Based on the SO(2N+1) Lie Algebra of the Fermion Operators
- Resonating Hartree-Fock Theory of the One Dimensional Hubbard Model. : II. Breather Fluctuations in the Strong Correlation Regime
- THEORY OF EXCITATIONS IN A FERMION SYSTEM WITH LARGE QUNANTUM FLUCTUATIIONS : RESONATING HB APPROXIMATION AND RESONATING HB RPA
- Time-dependent Resonating Hartree Bogoliubov理論(基研研究会「有限多体系(原子核、原子・分子、超微粒子)の集団運動-その共通性と異質性-」報告,研究会報告)
- Electronic and Lattice Structures of Isolated Se Chains and Defects in Them.I. A Semi-Empirical Model and Properties of Regular Se Helix
- ESR g-Tensors of Defects in a Se Chain
- Toward a Microscopic Theory of Large Amplitude Collective Motions Based on the SO(2N+1) Lie Algebra of the Fermion Operators (「時間依存自己無撞着場の方法と量子化」研究会報告)
- Superpolaron Model for Metallic Polyacetylene
- Resonating Hartree-Fock Theory of the One Dimensional Hubbard Model.I.Quantum Fluctuations by SDW Solitons and Breathers
- Energy Band and Lattice Structures of Trigonal Se and Te in the Vector Charge Density Wave Model : Condensed Matter and Statistical Physics
- MOMENTS OF INERTIA OF ROTATIONAL BANDS BUILT ON RESONATING HARTREE-BOGOLIUBOV LEVELS
- 2P150 万能細胞の転写制御ネットワークの確率シミュレーション(発生・分化,第48回日本生物物理学会年会)
- 2P-098 細胞分裂を考慮した分節時計の2次元シミュレーション(分子遺伝・遺伝情報制御,第47回日本生物物理学会年会)
- 2P-249 KaiCリン酸化概日振動の引き込み現象(数理生物学,第47回日本生物物理学会年会)
- 3P-053 蛋白質アロステリーの統計力学(蛋白質-物性(安定性,折れたたみなど),第47回日本生物物理学会年会)
- Orbital Optimization in the Resonating Hartree-Fock Approximation and Its Application to the One Dimensional Hubbard Model
- On the Electronic State of Macromolecules. II
- Elementary Defects, Halfons, Connecting the SDW and CDW in the One Dimensional Extended Hubbard Model
- A Conduction Mechanism in the Non-Magnetic Regime of Doped Polyacetylene
- A Mechanism of Charged Soliton Conduction in a Doped Polyacetylene Chain : Condensed Matter and Statistical Physics
- Solitonic Generation of Valence Alternation Pairs in As_2S_3
- A New Tamm-Dancoff Method Based on the SO(2N+1) Regular Representation of Fermion Many-Body Systems
- Hartree-Fock Equation in Restricted Hilbert Space
- The Group Theoretical Structure of Fermion Many-Body Systems Arising from the Canonical Anticommutation Relation I : Lie Algebras of Fermion Operators and Exact Generator Coordinate Representations of State Vectors
- Unrestricted Hartree-Fock Description of the Ground and the Lowest Singlet States of Oxygen Molecule
- Non-Adiabatic Hartree-Fock and Configuration Interaction Theory
- Bond Alternation in Halogen Substituted Polyacetylene : Possibility of C-F Bond Length Alternation in (CF)x : Condensed Matter and Statistical Physics
- Theory of the Unrestricted Hartree-Fock Equation and Its Solutions. III : Classification of Instabilities and Interconnection Relation between the Eight Classes of UHF Solutions
- Resonating Hartree-Bogoliubov Theory for a Superconducting Fermion System with Large Quantum Fluctuations : Condensed Matter and Statistical Physics
- Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules
- Charge Transfer Interaction and Hydrogen Bonding between Vitamine K_1 and Dihydrovitamine K_1
- Time Dependent SO(2N+1) Theory for Unified Description of Bose and Fermi Type Collective Excitations : Nuclear Physics
- Application of the Transfer Matrix Method to the Huckel Molecular Orbital Analysis of Complex Conjugated Molecules
- Continuum Version for the PPP Model of Polyacetylene and Other Half-Filled Peierls Systems : Condensed Matter and Statistical Physics
- 1P-127 ショウジョウバエの胚発生におけるBicoidとHunchbackの空間パターンの制御(分子遺伝・遺伝情報制御,第46回日本生物物理学会年会)
- Electronic and Lattice Structures of a Se-Te Alloyed Chain
- 2P-312 2つのリン酸化サイトを区別したモデルによるKaiCの概日リズムのシミュレーション(非平衡/生体リズム,第46回日本生物物理学会年会)
- 1P317 単一細胞化学反応ネットワークにおけるゆらぎの多様な側面 : 大偏差統計理論による解析(非平衡・生体リズム,第48回日本生物物理学会年会)
- Zwitterionic and Diradical Breathers in Trans-Polyacetylene
- 2P-248 KaiCタンパク質の概日振動シミュレーションにおけるリン酸化サイクルとATPase活性の協調(数理生物学,第47回日本生物物理学会年会)
- Resonating Random Phase Approximation for Excitations in a Superconducting Fermion System with Large Quantum Fluctuations : Condensed Matter and Statistical Physics
- Theory of Electronic Structures and Lattice Distortion in Polyacetylene and Itinerant Peierls Systems. III : Coulomb Effects on Solitons and Effective Coulomb Potential in Trans-Polyacetylene
- 2P-075 蛋白質の多様なフォールディング形態に対する多次元ランドスケープ理論(蛋白質・物性(2),第46回日本生物物理学会年会)
- Mechanism of Bond Alternation and Solitons in Polydihalogenoacetylene : Condensed Matter and Statistical Physics
- Relaxations, Fluctuations, Phase Transitions and Chemical Reactions in Liquid Water
- Theory of Electronic Structures and Lattice Distortions in Polyacetylene and Itinerant Peierls Systems.I : UHF Transfer Matrix Method Adapted to the Long Range Coulomb Interaction and UHF States in Regular Bond Alternated Lattice
- Theory of Electronic Structures and Lattice Distortions in Polyacetylene and Itinerant Peierls Systems. IV : Coulomb Effects on Polarons
- Theory of Electronic Structures and Lattice Distortions in Polyacetylene and Itinerant Peierls Systems. II
- The Unrestricted Hartree-Fock Theory of Chemical Reactions. V : The Reaction of Three Hydrogens in Isosceles Triangular Conformations
- Unrestricted Hartree-Fock Studies on the Dimerization Reactions of the Carbenes CH_2, CHF and CF_2
- 3C1434 出芽酵母の核内染色体の分子動力学シミュレーション(3C 分子遺伝・遺伝情報制御、発生・分化、放射線生物/活性酵素,日本生物物理学会第49回年会)
- 1F1436 細胞分化の確率的エピジェネティック動力学(数理生物学1,第49回日本生物物理学会年会)
- 2C1448 PYPにおけるシグナル伝達の統計力学的モデル(蛋白質_機能1,第49回日本生物物理学会年会)
- Low's Scattering Equation and S-Matrix
- Vector Charge Density Wave Model of Metallic and Trigonal Te : Condensed Matter and Statistical Physics
- Equivalence of a Peierls System to a Hartree-Fock System in a Virtual Equidistant Lattice
- Resonating Hartree-Fock Ground State in Carbon Mono-Oxide : Condensed Matter and Statistical Physics
- Spin Density Wave and Charge Transfer Wave in Long Conjugated Molecules
- Bond Alternation in Polydicyanoacetylene : Condensed Matter and Statistical Physics
- A New Direct Minimization Algorism for Hartree-Fock Calculation
- Theory of the Unrestricted Hartree-Fock Equation and Its Solutions. I
- Theory of the Unrestricted Hartree-Fock Equation and Its Solutions. IV : Behavior of UHF Solutions in the Vicinity of Interconnecting Instability Threshold
- The Unrestricted Hartree-Fock Theory of Chemical Reactions. I : The Electronic Instabilities in the Chemical Reactions and the Solutions of the Unrestricted SCF LCAO MO Equation for the Homopolar Two-Center Two-Electron System
- Unrestricted Hartree-Fock Description of the Ground State of N_2
- The Unrestricted Hartree-Fock Theory of Chemical Reactions. III : Instability Conditions for Paramagnetic and Spin Density Wave States and Application to Internal Rotation of Ethylene
- Theory of the Unrestricted Hartree-Fock Equation and Its Solutions. II : Classification and Characterization of UHF Solutions by Their Behavior for Spin Rotation and Time Reversal
- Low's Theory for Electron Scattering and Photoelectron Production of Atoms, Molecules and Solids
- 1PT217 細胞分化のエピジェネティック動力学の平均場理論(日本生物物理学会第50回年会(2012年度))
- The SDW-CDW Phase Transition in the One Dimensional Extended Hubbard Model
- On the SO(2N+1) Regular Representation of Operators and Wave Functions of Fermion Many-Body Systems
- Charge Density Wave-Soliton Model for Se and Te : Condensed Matter and Statistical Physics
- Theory of Excitations in a Fermion System with Large Quantum Fluctuations : Resonating Random Phase Approximation : Condensed Matter and Statistical Physics
- Theory of Resonating Quantum Fluctuations in a Fermion System : Resonating Hartree-Fock Approximation : Condensed Matter and Statistical Physics
- Studies on the electronic structures of hydrocarbon diradicals by the unrestricted Hartree-Fock theory.
- 2P132 Dynamics of transcriptional apparatus in eukaryotic gene expression(08. Molecular genetics & Gene expression,Poster)