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Full Optimized Reaction Space Model for Quantum Chemical Reaction Calculations. Definition, Applications, and the IntraAtomic Correlation Correction Extension

机译：量子化学反应计算的全优化反应空间模型。定义，应用和Intraatomic Correlation Correction Extension

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The Full Optimized Reaction Space (FORS) model is used for the theoretical calculation of molecular potential energy surfaces involved in chemical reactions. The FORS model is applied to two polyatomic reactions: the dihydrogen exchange between ethane and etylene, and the formation and dissolution of dioxirane and dioxymethane. The former reaction is found to possess a high barrier, in spite of its symmetry allowed nature. The latter reaction involves significant configuration mixing as methylene and oxygen react to form, successively, dioxirane, dioxymethane, and hydrogen and carbon dioxide. Finally, FORS wavefunctions can be expressed in terms of a basis of antisymmetrized products of atomic state functions, using the predominantly atomic projected localized orbitals. The atoms in molecules analysis permits the incorporation of data from atomic spectra into the molecular Hamiltonian to achieve the IntraAtomic Correlation Correction (IACC). The IACC scheme is illustrated for a few small diatomics (H sub 2 , NH, F sub 2 ), and is shown to yield more accurate results than the uncorrected FORS wavefunctions. (ERA citation 09:040717)

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Schmidt, M. W.;
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年度 1982
页码 1-260
总页数 260
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Chemical Reactions; Ethane; Ethylene; Ozone; Molecular Models;

机译：化学反应;乙烷;乙烯;臭氧;分子模型;

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7. The Full Optimized Reaction Space model for quantum chemical reaction calculations. Definition, applications, and IntraAtomic Correlation Correction extension [O] . Schmidt, Michael William 1982

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Full Optimized Reaction Space Model for Quantum Chemical Reaction Calculations. Definition, Applications, and the IntraAtomic Correlation Correction Extension

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