A scaled ab initio potential energy surface for acetylene and vinylidene

Xu DG.; Guo H.; Zou SL.; Bowman JM.

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A scaled ab initio potential energy surface for acetylene and vinylidene

机译：乙炔和亚乙烯基的按比例缩放的从头算势能面

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We report an empirically adjusted potential energy surface for C2H2 that describes acetylene/vinylidene isomerization. This new surface is based on a very recent fit to extensive ab initio electronic calculations obtained at the CCSD(T) level of theory, with an aug-cc-pVTZ basis [Chem. Phys. Lett. 368 (2003) 421]. The adjustments are made by a coordinate-scaling procedure that has been used previously to empirically adjust potentials. The adjustments are made based on full-dimensional converged quantum mechanical calculations of acetylene vibrational levels that have been accurately determined experimentally. (C) 2003 Elsevier B.V. All rights reserved. [References: 34]

机译：我们报告了描述乙炔/亚乙烯基异构化的C2H2的经验调整势能表面。这种新表面是基于最近的拟合，该理论适用于以aug-cc-pVTZ为基础在CCSD（T）的理论水平上获得的从头算起的大量电子计算。物理来吧368（2003）421]。调整是通过坐标缩放程序进行的，该过程以前已用于根据经验调整电位。这些调整是基于已通过实验精确确定的乙炔振动能级的全尺寸聚合量子力学计算进行的。（C）2003 Elsevier B.V.保留所有权利。 [参考：34]

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《Chemical Physics Letters》 |2003年第6期|共7页
作者
Xu DG.; Guo H.; Zou SL.; Bowman JM.;
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正文语种 eng
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Dimensionality quantum calculations; Planar acetylene; Vibrational-spectrum; Hydrogen-peroxide; Isomerization; Dynamics; Eigenfunctions; Rearrangement; Spectroscopy; Propagation;

机译：维量子计算;平面乙炔;振动光谱;过氧化氢;异构化;动力学;特征函数;重排;光谱学;传播;

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1. A scaled ab initio potential energy surface for acetylene and vinylidene [J] . Xu DG., Guo H., Zou SL., Chemical Physics Letters . 2003,第5a6期

机译：乙炔和亚乙烯基的按比例缩放的从头算势能面
2. Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces [J] . Chang Jing, Guo Lifen, Wang Ruifang, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2019,第19期

机译：乙炔，乙烯基及其氘代同位素的吸收光谱在AB初始能量和偶极矩表面上
3. Complete Basis Set ab Initio Computational Exploration of the Lowest Energy, Unimolecular, Triplet Potential Energy Surface for Triplet Oxygen Atom Assisted Acetylene Rearrangement into Vinylidene [J] . Branko S. Jursic The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第29期

机译：三重态氧原子辅助乙炔重排成亚乙烯基的最低能量，单分子，三重态势能面的完整基础集从头算计算探索
4. Computation of orbiting cross-sections from ab initio potential energy surfaces for recombination of atomic oxygen [C] . Chaithanya Kondur, Sharanya Subramaniam, Tzu-Jung Pan, AIAA SciTech forum and exposition . 2019

机译：从头计算势能表面的轨道截面以进行原子氧复合
5. Investigation on the mechanism of wear of single crystal diamond tool in nanometric cutting of iron using molecular dynamics (MD) and the development of generalized potential energy surfaces (GPES) based on ab initio calculations . [D] . Narulkar, Rutuparna. 2009

机译：基于从头算的分子动力学（MD）研究铁纳米加工中单晶金刚石刀具的磨损机理以及广义势能面（GPES）的发展。
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. Microsolvation of Hydrogen Sulfide: Exploration of H2S(H2O)n and SH-H3O+(H2O)n-1 (n = 5-7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method [O] . -1

机译：硫化氢的微透液：通过缩放的远光搜索方法对AB Initio潜在能量表面的H2S（H2O）N和SH-H3O +（H2O）N-1（n = 5-7）簇结构的探测
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。

A scaled ab initio potential energy surface for acetylene and vinylidene

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