Energies and Lifetimes of Temporary Anion States of Chloromethanes by Stabilized Koopmans’ Theorem in Long-Range Corrected Density Functional Theory

To investigate the resonance energies and lifetimes of temporary anion states of chloromethanes, long-range corrected density functional theory is adopted in this article. Their values are determined by calculating the density of resonance states via the stabilized Koopmans’ theorem. The characteris...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2012-12, Vol.116 (50), p.12364-12372
Hauptverfasser:	Cheng, Hsiu-Yao, Chen, Chi-Wei
Format:	Artikel
Sprache:	eng
Schlagworte:	Anions Density Density functional theory Mathematical analysis Orbitals Physical chemistry Spectroscopy Theorems
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creator	Cheng, Hsiu-Yao Chen, Chi-Wei
description	To investigate the resonance energies and lifetimes of temporary anion states of chloromethanes, long-range corrected density functional theory is adopted in this article. Their values are determined by calculating the density of resonance states via the stabilized Koopmans’ theorem. The characteristics of these resonance orbitals are also analyzed. By comparing with experimental values and previous theoretical calculations, our method can yield not only conformable results but also more complete information on the resonance states.
doi_str_mv	10.1021/jp308455y
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subjects	Anions Density Density functional theory Mathematical analysis Orbitals Physical chemistry Spectroscopy Theorems
title	Energies and Lifetimes of Temporary Anion States of Chloromethanes by Stabilized Koopmans’ Theorem in Long-Range Corrected Density Functional Theory
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