Hyperspherical representation of potential energy surfaces: Intermolecular interactions in tetra-atomic and penta-atomic systems

Barreto P.R.P.; Albernaz A.F.; Palazzetti F.; Lombardi A.; Grossi G.; Aquilanti V.

首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Hyperspherical representation of potential energy surfaces: Intermolecular interactions in tetra-atomic and penta-atomic systems

【24h】

Hyperspherical representation of potential energy surfaces: Intermolecular interactions in tetra-atomic and penta-atomic systems

机译：势能表面的超球面表示：四原子和五原子系统中的分子间相互作用

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

In this paper, we discuss the applications of spherical and hyperspherical harmonics expansions for potential energy surfaces for intermolecular interactions, focusing on four- and five-body problems. Case studies include diatomic-molecule-diatomic-molecule systems, floppy-molecule-rare-gas-atom cases, atom-triatomic, and nonlinear-molecule-linear-molecule systems. Among these systems, the important ones regarding water interaction with atoms and diatomic molecules are presented here to illustrate the use of spherical and hyperspherical coordinates and harmonics for weakly interacting systems. The interaction potential representation involves the distance between the centers of mass of the two molecules and a set of angles that defines the mutual orientation of the molecules, whose geometries are assumed to be either 'frozen' in their equilibrium configurations or to vary according to specific large-amplitude modes. The potential energy surfaces in the given examples of water-hydrogen, nitrogen and oxygen interactions are generated at the CCSD(T)/aug-cc-pVTZ level. Comparisons to the theoretical and experimental results of recent works for these and similar systems are presented.

机译：在本文中，我们将讨论球形和超球形谐波展开在分子间相互作用的势能表面上的应用，重点是四体和五体问题。案例研究包括双原子分子-分子-分子系统，松散分子-稀有气体-原子案例，原子-三原子和非线性分子-线性分子系统。在这些系统中，此处介绍了有关水与原子和双原子分子相互作用的重要系统，以说明在弱相互作用系统中球形和超球形坐标和谐波的使用。相互作用势的表示涉及两个分子的质心之间的距离和一组定义分子相互定向的角度，假定它们的几何形状要么在其平衡构型中“冻结”，要么根据特定的分子而变化。大振幅模式。在给定示例中，水-氢，氮和氧相互作用的势能面在CCSD（T）/ aug-cc-pVTZ水平上生成。比较了这些和类似系统的最新工作的理论和实验结果。

著录项

来源
《Physica Scripta: An International Journal for Experimental and Theoretical Physics》 |2011年第2期|共5页
作者
Barreto P.R.P.; Albernaz A.F.; Palazzetti F.; Lombardi A.; Grossi G.; Aquilanti V.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Hyperspherical representation of potential energy surfaces: Intermolecular interactions in tetra-atomic and penta-atomic systems [J] . Barreto P.R.P., Albernaz A.F., Palazzetti F., Physica Scripta: An International Journal for Experimental and Theoretical Physics . 2011,第2期

机译：势能表面的超球面表示：四原子和五原子系统中的分子间相互作用
2. Potential energy surfaces for interactions of H _2O with H _2, N _2 and O _2: A hyperspherical harmonics representation, and a minimal model for the H _2O-rare-gas-atom systems [J] . Barreto P.R.B., Albernaz A.F., Capobianco A., Computational & theoretical chemistry . 2012,第Null期

机译：H _2O与H _2，N _2和O _2相互作用的势能面：超球谐表示和H _2O稀有气体原子系统的最小模型
3. The Hydrogen Peroxide-Rare Gas Systems:Quantum Chemical Calculations and Hyperspherical Harmonic Representation of the Potential Energy Surface for Atom-Floppy Molecule Interactions [J] . Patricia R.P.Barreto, Alessandra F.A.Vilela, Andrea Lombardi The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第49期

机译：过氧化氢稀有气体系统：原子-软质分子相互作用的势能面的量子化学计算和超球谐表示
4. Intermolecular interactions and cooperative effects from electronic structure calculations: An effective means for developing interaction potentials for condensed phase simulations [C] . Sotiris S. Xantheas NATO Advanced Study Indtitute on Novel Approaches to the Structure and Dynamics Of Liquids :Experiments, Theories and Simulations . 2004

机译：电子结构计算的分子间相互作用和协作效应：用于开发凝聚相模拟的相互作用电位的有效手段
5. Potential energy surfaces for intermolecular proton transfers in crystalline aspirin: A computational study. [D] . Wampole, Matthew E. 2010

机译：晶体阿司匹林中分子间质子转移的势能面：一项计算研究。
6. 4D Hyperspherical Harmonic (HyperSPHARM) Representation of Surface Anatomy: AHolistic Treatment of Multiple Disconnected Anatomical Structures [O] . A. Pasha Hosseinbor, Moo K. Chung, Cheng Guan Koay, -1

机译：表面解剖结构的4D超球面谐波（HyperSPHARM）表示：A多个不连续解剖结构的整体治疗
7. Cross second virial coefficients and dilute gas transport properties of the (CH4 + CO2), (CH4 + H2S), and (H2S + CO2) systems from accurate intermolecular potential energy surfaces [O] . Hellmann, R, Bich, E, Vesovic, V 2016

机译：准确的分子间势能面交叉第二维里系数和（CH4 + CO2），（CH4 + H2s）和（H2s + CO2）系统的稀释气体传输特性
8. Electronic Structure of the He + H2 System: Characterization of, and Nonadiabatic Interactions between, the 1 1A' and 2 1A' Potential Energy Surfaces [R] . Perry, J. K., Yarkony, D. R. 1988

机译：He + H2系统的电子结构：11a'和21a'势能面之间的特征和非绝热相互作用

Hyperspherical representation of potential energy surfaces: Intermolecular interactions in tetra-atomic and penta-atomic systems

摘要

著录项

相似文献

相关主题

期刊订阅