The Potential Energy Surface of Guanine Is Not Flat: An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions

Jerzy Leszczynski

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The Potential Energy Surface of Guanine Is Not Flat: An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions

机译：鸟嘌呤的势能面不是平坦的：从头算起，具有大的基础集和高阶电子相关性贡献

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An investigation of the potential energy surface (PES) of guanine was performed. The (nonplanar) molecular geometries of seven different forms of guanine were studied using the ab initio LCAO-MO method at the MP2 level with valence double-ξ basis sets augmented by d- and p-polarization functions (6-31G(d, p)). Among the studied forms are the four lowest energy tautomers, one rotamer, and two transition state forms for proton transfer between oxo and hydroxo tautomers of guanine N(7)H and N(9)H tautomers. Our best estimation of the relative stabilities of the tautomers includes electron correlation contributions calculated at the MP2/6-31G(d, p) reference geometries at the MP4(SDTQ)/6-31 G(d, p), MP4(SDQ)/6-311G(d, p), and MP2/6-311++G-(df, pd) levels. Three tautomers (and one rotamer) are located within 10 kJ mol~(-1) on the MP2 level PES of guanine. The calculated energy barriers for the proton transfer are larger than 150 kJ mol~(-1) and do not change by more than a few kJ mol~(-1) upon application of the SCRF model based on the Onsager approximation.

机译：进行了鸟嘌呤的势能面（PES）的研究。使用从头算LCAO-MO方法在MP2水平上研究了七种不同形式鸟嘌呤的（非平面）分子几何构型，价双ξ基集被d和p极化函数增强（6-31G（d，p ））。在研究的形式中，有四种最低能量的互变异构体，一种旋转异构体和两种过渡态形式，用于鸟嘌呤N（7）H和N（9）H互变异构体之间的质子转移和质子转移。我们对互变异构体相对稳定性的最佳估计包括在MP2 / 6-31G（d，p）参考几何在MP4（SDTQ）/ 6-31 G（d，p），MP4（SDQ）处计算的电子相关性贡献/ 6-311G（d，p）和MP2 / 6-311 ++ G-（df，pd）级别。三个互变异构体（和一个旋转异构体）位于鸟嘌呤的MP2级PES的10 kJ mol〜（-1）范围内。应用基于Onsager近似的SCRF模型，计算得出的质子转移的能垒大于150 kJ mol〜（-1），变化不超过几kJ mol〜（-1）。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1998年第13期|共6页
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Jerzy Leszczynski;
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中图分类物理化学（理论化学）、化学物理学;
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1. The Potential Energy Surface of Guanine Is Not Flat: An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions [J] . Jerzy Leszczynski The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第13期

机译：鸟嘌呤的势能面不是平坦的：从头算起，具有大的基础集和高阶电子相关性贡献
2. Accurate Double Many-Body Expansion Potential Energy Surface for N_3(~4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit [J] . B. R. L. Galvao, A. J. C. Varandas The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第52期

机译：N_3（〜4A''）的精确双多体膨胀势能面，从相关比例从头算能量到外推到完整的基集极限
3. Polarizabilities of CO, N-2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions [J] . Christiansen O., Gauss J., Hattig C. The Journal of Chemical Physics . 1998,第12期

机译：从头算计算得出的CO，N-2，HF，Ne，BH和CH +的极化率：电子相关性，基组误差和振动贡献的系统研究
4. Hel2 Van der Waals Complex: Ab initio Ground and Electronic Excited Potential Surfaces for Studying Dynamics [C] . Rita Prosmiti, Alvaro Valdes, Leonor Garcia-Gutierrez, Computational methods in science and engineering: advances in computational science . 2008

机译：Hel2 Van der Waals复合体：用于研究动力学的从头算地面和电子激发势面
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Determination of effective potentials for the stretching of Cα ⋯ Cα virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine [O] . Adam K. Sieradzan, Harold A. Scheraga, Adam Liwo -1

机译：从N-甲基乙酰胺和N-乙酰吡咯烷的AB Initio能量表面粗粒子粗粒子粗粒子粗粒模拟中CανCα虚拟键的有效电位。
7. Accurate global ab initio potentials at low-cost by correlation scaling and extrapolation to the one-electron basis set limit [O] . Varandas A. J. C. 2007

机译：通过相关比例缩放和外推至单电子基集极限，以低成本获得准确的全球从头算势
8. Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets andCorrelation Treatment [R] . Price, B. M., Chabalowski, C. F. 1994

机译：用于H + OCs反应的ab Initio势能面：扩展基组和相关处理

The Potential Energy Surface of Guanine Is Not Flat: An ab Initio Study with Large Basis Sets and Higher Order Electron Correlation Contributions

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