Validity of describing reaction coordinate of intramolecular charge transfer of 1,3-dinitrobenzene anion radical using constrained density functional theory

Ogawa T.; Sumita M.; Shimodo Y.; Morihashi K.

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Validity of describing reaction coordinate of intramolecular charge transfer of 1,3-dinitrobenzene anion radical using constrained density functional theory

机译：约束密度泛函理论描述1，3-二硝基苯阴离子自由基分子内电荷转移反应坐标的有效性

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In this work, we explore the validity of the application of the constrained density functional theory (CDFT) to the study of intramolecular charge transfer reactions. Accordingly, we carry out single-point calculation using CDFT and MRMP2 at each point in the intramolecular charge-transfer reaction coordinate of 1,3-dinitrobenzene anion radical, calculated using the complete active space self-consistent filed theory (CASSCF). We show that the CDFT//CASSCF and MRMP2//CASSCF energy profiles are qualitatively and quantitatively similar. Therefore, we conclude that CDFT is a good tool for studying the intramolecular charge-transfer reactions.

机译：在这项工作中，我们探索约束密度泛函理论（CDFT）在分子内电荷转移反应研究中的应用有效性。因此，我们使用完全活性空间自洽场理论（CASSCF），在1,3-二硝基苯阴离子自由基的分子内电荷转移反应坐标中的每个点上使用CDFT和MRMP2进行单点计算。我们表明，CDFT // CASSCF和MRMP2 // CASSCF能量分布在定性和定量上相似。因此，我们得出结论，CDFT是研究分子内电荷转移反应的良好工具。

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《Chemical Physics Letters》 |2011年第6期|共5页
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Ogawa T.; Sumita M.; Shimodo Y.; Morihashi K.;
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1. Validity of describing reaction coordinate of intramolecular charge transfer of 1,3-dinitrobenzene anion radical using constrained density functional theory [J] . Ogawa T., Sumita M., Shimodo Y., Chemical Physics Letters . 2011,第4a6期

机译：约束密度泛函理论描述1，3-二硝基苯阴离子自由基分子内电荷转移反应坐标的有效性
2. Theoretical Study of Temperature and Solvent Dependence of the Free-Energy Surface of the Intramolecular Electron-Transfer Based on the RISM-SCF Theory:Application to the 1,3-Dinitrobenzene Radical Anion in Acetonitrile and Methanol [J] . Norio Yoshida, Tateki Ishida, Fumio Hirata The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2008,第2期

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Validity of describing reaction coordinate of intramolecular charge transfer of 1,3-dinitrobenzene anion radical using constrained density functional theory

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