New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

Yokogawa Daisuke

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New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

机译：新一代参考交互站点模型自一致的现场方法：引入受限空间电子密度分布（CSED）

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Quantum mechanical (QM) calculation in solution is becoming a popular and useful tool in chemistry. We have developed a hybrid method between QM and reference interaction site model (RISM). To combine RISM with QM calculations, we have to employ charge fitting approaches. By introducing constrained spatial electron density distribution (cSED) in the fitting, we developed a new generation of RISM self-consistent field (SCF). Our method (RISM-SCF-cSED) overcame the instability of the original RISM-SCF calculations. We extended RISM-SCF-cSED by coupling a variety of QM approaches. We applied our method to tautomerization reactions of cytosine, 6-chloro-2-pyridone, and isonicotinic acid in water and Stokes shift calculation of indole and 5-cyanoindole. Our method correctly evaluated relative free energy differences in the reaction and the Stokes shift change along the polarity of solvent.

机译：溶液中量子机械（QM）计算正在成为化学中的流行且有用的工具。我们在QM和参考交互站点模型（Risc）之间开发了一种混合方法。将Rism与QM计算结合起来，我们必须采用充电拟合方法。通过在拟合中引入受限的空间电子密度分布（CSED），我们开发了新一代Risc自我一致的领域（SCF）。我们的方法（Rism-SCF-CSED）克服了原始Rism-SCF计算的不稳定性。我们通过耦合各种QM方法扩展了Rism-SCF-CSED。我们将我们的方法应用于胞嘧啶，6-氯-2-吡啶酮和异烟酸在水中的互变化反应，并促进吲哚和5-氰基吲哚的转移计算。我们的方法在反应中正确评估了相对的自由能差，并且沿溶剂的极性变化的斯托克斯变化。

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《Bulletin of the Chemical Society of Japan》 |2018年第10期|共6页
作者
Yokogawa Daisuke;
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作者单位

Nagoya Univ Grad Sch Sci Dept Chem Chikusa Ku Furo Cho Nagoya Aichi 4648602 Japan;

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原文格式 PDF
正文语种 eng
中图分类化学;
关键词
Solvation theory; Quantum mechanical calculation; RISM;

机译：求解理论;量子力学计算;风险;

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1. New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED) [J] . Yokogawa Daisuke Bulletin of the Chemical Society of Japan . 2018,第10期

机译：新一代参考交互站点模型自一致的现场方法：引入受限空间电子密度分布（CSED）
2. New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory [J] . Daisuke Yokogawa, Hirofumi Sato, Shigeyoshi Sakaki The Journal of Chemical Physics . 2007,第24期

机译：新一代参考相互作用位点模型自洽场方法：将空间电子密度分布引入溶剂化理论
3. New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory [J] . Yokogawa D, Sato H, Sakaki S The Journal of Chemical Physics . 2007,第24期

机译：新一代参考相互作用位点模型自洽场方法：将空间电子密度分布引入溶剂化理论
4. Self-Consistent Calculations of Spatial Electron Densities in Quantum Dot's Using a Coupled Recursive Green's Function and Poisson Solver [C] . D. K. Ferry, Fuad Badrieh International Conference on Modeling and Simulation of Microsystems . 2000

机译：使用耦合递归绿色功能和泊松求解器的量子点中空间电子密度的自我一致计算
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机译：第一部分：单峰（1Delta）氧与一氧化氮之间的相互作用（通过电子顺磁共振方法观察）：淬灭，化学诱导的电子自旋极化及其在血氧测定法中的应用。第二部分在观众分子存在下吸附在MFI沸石中的二苄基酮的光解作用：笼效应，动力学和外表面位点表征。
6. A protocol for a multi-site spatially-referenced household survey in slum settings: methods for access sampling frame construction sampling and field data collection [O] . Pauline Bakibinga, Caroline Kabaria, Catherine Kyobutungi, 2019

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7. New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED) [O] . Daisuke Yokogawa 2018

机译：新一代参考交互站点模型自一致的现场方法：引入受限空间电子密度分布（CSED）
8. Two Estimation Methods for Singly Constrained Spatial Distribution Models [R] . Vanest, J., Vansettin, J. 1978

机译：单约束空间分布模型的两种估计方法

New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

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