Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory

Mantz YA; Gervasio FL; Laino T; Parrinello M

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Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory

机译：通过自相互作用校正的密度泛函理论研究堆积的自由基阳离子DNA碱基对和苯二聚体中的电荷定位

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The incomplete cancellation of the electron self-interaction can be a serious shortcoming of density-functional theory especially when treating odd-electron systems. In this work, several popular and potentially viable correction schemes are applied in order to characterize the electronic structure of stacked molecular pairs, consisting of a neutral molecule and adjacent radical cation, as a function of separation distance. The unphysical sharing of the positive charge between adjacent molecules separated by 6-7 A is corrected for by applying a new empirical scheme proposed by VandeVondele and Sprik [Phys. Chem. Chem. Phys. 2005, 7, 1363] with a unique choice of parameters. This method is subsequently applied to characterize the electronic structure of two neighboring guanines excised from a canonical Arnott B-DNA structure and will be used in future investigations of certain model DNA fibers.

机译：电子自相互作用的不完全消除可能是密度泛函理论的严重缺陷，尤其是在处理奇数电子系统时。在这项工作中，应用了几种流行且可能可行的校正方案，以表征由中性分子和相邻自由基阳离子组成的堆叠分子对的电子结构，作为分离距离的函数。通过应用VandeVondele和Sprik提出的新的经验方案，可以纠正由6-7 A分隔的相邻分子之间正电荷的非物理共享。化学化学物理[2005，7，1363]中具有唯一的参数选择。此方法随后应用于表征从规范Arnott B-DNA结构中切除的两个相邻鸟嘌呤的电子结构，并将用于将来对某些模型DNA纤维的研究。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第26期|共8页
作者
Mantz YA; Gervasio FL; Laino T; Parrinello M;
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SPACE GAUSSIAN PSEUDOPOTENTIALS; GRADIENT APPROXIMATIONS GGAS; ONE-ELECTRON OXIDATION; B-FORM DNA; AB-INITIO; MOLECULAR-DYNAMICS; IONIZATION-POTENTIALS; INTERACTION ERROR; 3-ELECTRON BONDS; GGG TRIPLETS;

机译：空间高斯拟态;梯度近似GGAS;单电子氧化;B型DNA;AB-INITIIO;分子动力学;电离势;相互作用误差;3-电子键;GGG三重态;

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1. Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory [J] . Mantz YA, Gervasio FL, Laino T, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第26期

机译：通过自相互作用校正的密度泛函理论研究堆积的自由基阳离子DNA碱基对和苯二聚体中的电荷定位
2. What Is the Structure of the Naphthalene-Benzene Heterodimer Radical Cation? Binding Energy, Charge De localization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations [J] . Attah Isaac K., Platt Sean P., Meot-Ner (Mautner) Michael, Journal of physical chemistry letters . 2015,第7期

机译：萘-苯异二聚自由基阳离子的结构是什么？堆叠二聚体和三聚体自由基阳离子中的结合能，电荷去定位和意外电荷转移相互作用
3. Density-fitted open-shell symmetry-adapted perturbation theory and application to pi-stacking in benzene dimer cation and ionized DNA base pair steps [J] . Gonthier Jerome F., Sherrill C. David The Journal of Chemical Physics . 2016,第13期

机译：密度适合的开壳对称自适应扰动理论及其在苯二聚阳离子和离子化DNA碱基对步骤的π堆积中的应用
4. Distonic Dimer Radical Cations of 2,2,6,6-Tetramethylpiperidine as Studied by Optically Detected ESR and Time-Resolved Magnetic Field Effect Techniques [C] . Victor A. Bagryansky, Maria M. Vyushkova, Irina V. Beregovaya Asia-Pacific EPR/ESR Symposium . 2006

机译：通过光学检测到的ESR和时间分辨磁场效应技术研究了2,2,6,6-四甲基哌啶的蒸馏二甲基哌啶
5. Base stacking and base pairing contributions to DNA stability. [D] . Yakovchuk, Peter. 2006

机译：碱基堆叠和碱基配对有助于DNA的稳定性。
6. Single-Crystal X-ray Structures of conductive π-Stacking Dimers of Tetrakis(alkylthio)benzene Radical Cations [O] . Xiaoyu Chen, Feng Gao, Wuqin Yang -1

机译：四（烷硫基）苯自由基阳离子导电π-堆叠二聚体的单晶X射线结构
7. Single-Crystal X-ray Structures of conductive π-Stacking Dimers of Tetrakis(alkylthio)benzene Radical Cations [O] . Xiaoyu Chen, Feng Gao, Wuqin Yang 2016

机译：四（烷硫基）苯自散阳离子的导电π堆叠二聚体的单晶X射线结构

Charge localization in stacked radical cation DNA base pairs and the benzene dimer studied by self-interaction corrected density-functional theory

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