Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

Czakó G.; Kaledin A.L.; Bowman J.M.

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Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

机译：零点能量约束从头算起势能面的三聚体异构化和径向分布函数的准经典，经典和精确量子模拟

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A recently suggested constrained quasiclassical trajectory (c-QCT) method for avoiding the zero-point leak in the water dimer [11] is applied to the water trimer, employing an ab initio full-dimensional potential energy surface. We demonstrate the failure of the standard/unconstrained QCT method for (H _2O)_3 and show the utility of c-QCT dynamics. In addition, standard classical molecular dynamics and c-QCT dynamics are contrasted for the time-dependence of isomerizations between the multiple global and local minima as well as radial distribution functions are obtained at low temperature and at 300 K. Results from these calculations are compared with rigorous quantum path integral Monte Carlo calculations.

机译：为了避免水二聚体中的零点泄漏[11]，最近提出了一种约束准经典轨迹（c-QCT）方法，该方法采用了从头算起的全尺寸势能面。我们证明了（H _2O）_3的标准/无约束QCT方法的失败，并展示了c-QCT动力学的实用性。此外，对比了标准的经典分子动力学和c-QCT动力学，以了解多个全局和局部最小值之间异构化的时间依赖性，以及在低温和300 K下获得的径向分布函数。比较了这些计算的结果严格的量子路径积分蒙特卡罗计算。

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《Chemical Physics Letters》 |2010年第6期|共6页
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Czakó G.; Kaledin A.L.; Bowman J.M.;
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1. Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface [J] . Czakó G., Kaledin A.L., Bowman J.M. Chemical Physics Letters . 2010,第4a6期

机译：零点能量约束从头算起势能面的三聚体异构化和径向分布函数的准经典，经典和精确量子模拟
2. Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H-2 -> HF+H reaction on two ab initio potential energy surfaces [J] . Castillo JF., Werner HJ., Aoiz FJ., The Journal of Chemical Physics . 1998,第17期

机译：在两个从头算势能面上的F + H-2-> HF + H反应的分子束实验的量子力学和准经典模拟
3. MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces [J] . Wang Y, Carter S, Braams BJ, The Journal of Chemical Physics . 2008,第7期

机译：使用基于从头算的势能面的二聚体和三聚体分子内振动能的MULTIMODE量子计算
4. Quasiclassical Trajectory Analysis of the N_2 + N_2 Reaction Using a New Ab Initio Potential Energy Surface [C] . Jason D. Bender, Ioannis Nompelis, Paolo Valentini, Joint AIAA/ASME thermophysics and heat transfer conference;AIAA aviation forum . 2014

机译：N_2 + N_2反应的准经典轨迹分析，使用新的从头算势能面
5. Quantum and quasiclassical approaches to dynamics of methonium on global full-dimensional potential energy surfaces [D] . Jin, Zhong. 2006

机译：全球全维势能表面上甲基甲基铵动力学的量子和拟汽割方法
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. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H 7 + / D 7 + clusters using an ab initio potential energy surface [O] . Barragán, Patricia, Pérez de Tudela, Ricardo, Qu, Chen, 2013

机译：使用从头算势能面对H 7 + / D 7 +团簇的离解能，零点和10 K性质进行全尺寸量子计算
8. Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients. [R] . Schwenke, D. W., Jaffe, R. L., Chaban, G. M. 2016

机译：CO的碰撞解离：从头算的势能面和准经典轨迹速率系数。

Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

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