Molecular distortions in ionic and excited states

著者

    • Schastnev, P. V. (Petr Vi︠a︡cheslavovich)
    • Shchegoleva, L. N. (Li︠u︡dmila Nikolavena)

書誌事項

Molecular distortions in ionic and excited states

Peter V. Schastnev, Lyudmila N. Shchegoleva

CRC Press, c1995

タイトル別名

Strukturnye iskazhenii︠a︡ molekul v ionnykh i vozbuzhdennykh sostoi︠a︡nii︠a︡kh

統一タイトル

Strukturnye iskazhenii︠a︡ molekul v ionnykh i vozbuzhdennykh sostoi︠a︡nii︠a︡kh

大学図書館所蔵 件 / 全5件

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注記

Includes bibliographical references and index

内容説明・目次

内容説明

This book discusses the achievements in the study on the structure of active species being formed at the change of molecule charge or electronic state. It gives a systematic outline of the problem of molecular structure distortions in radical ionic and excited states involving experimental and theoretical material. The text focuses on analyzing the physical reasons for structural distortion occurrences at a model level and also with results of detailed quantum-chemical calculations. The book presents numerous facts on the structural distortions in ions of various types of organic molecules. Data is presented for the first time on distortions in radical ions of polyfluoroaromatics and other conjugated molecules.

目次

Introduction Quantum-Chemical Theories of Molecular Structure Qualitative Theories of Molecular Structure Adiabatic Approximation Quantum-Chemical Calculations of Adiabatic PES Hartree-Fock Method Configuration Interaction Method Semiempirical Methods Geometry Optimization References Theories of Structural Distortions Instability of Nuclear Configurations First Derivatives: Jahn-Teller Effect Second Derivatives: Pseudo-Jahn-Teller Effect Broken-Symmetry Hartree-Fock Solutions Model Vibronic Hamiltonians Model Hamiltonians in Linear Approximation Adiabatic PES for Two States and Two Coordinates References Out-of-Plane Distortions in the Ions of Conjugated Molecules Ions of Ethylene and Its Derivatives Structure of Ethylene Ions Ions of Fluoroethylenes Radical Cations of Alkyl- and Silylethylenes Effect of Other Substituents Out-Of-Plane Distortions in Radical Anions of Fluorinated Benzene Derivatives Structure of Benzene Radical Ions Radical Anions of Fluorobenzenes Effect of Substituents Other than Fluorine Effect of a Heteroatom in the Ring References Fragment Non-Equivalency in Radical Ions Symmetry Reduction in Model Two-Fragment Systems Two-Fragment Bicyclic Radical Ions Ions with Saturated Bridges Between Fragments In-Plane Distortions in Radical Anions of Homodisubstituted Benzenes s-Type Radicals p-Type Radicals References Radical Cations of Saturated Hydrocarbons Radical Cations of Acyclic Hydrocarbons CH4+. C2H6+. CH3CH2CH3+. Radical Cations of Normal Alkanes Radical Cations of Branched Alkanes Radical Cations of Cyclic Hydrocarbons c-C3H6+. c-C4H8+. and c-C5H10+. Radical Cations c-C6H12+. Radical Cations of Bicyclic Hydrocarbons References Structural Distortions of Molecules in Electronically Excited States Formaldehyde and Its Derivatives Ethylene and Butadiene References Chemical Consequences of Structural Distortions Distortions Parallel to Reaction Coordinate Structural Distortions Orthogonal to Reaction Coordinate References Index

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