Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry

Anstoter Cate S.; Verlet Jan R. R.

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Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry

机译：模拟分子阴离子的光电子角分布：基础集，轨道选择和几何的角色

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A study investigating the effect of the basis set, orbital choice, and geometry on the modeling of photoelectron angular distributions (PADs) of molecular anions is presented. Experimental and modeled PADs for a number of molecular anions, including both closed- and open-shell systems, are considered. Guidelines are suggested for chemists who wish to design calculations to capture the correct chemical physics of the anisotropy of photodetachment, while balancing the computational cost associated with larger molecular anions.

机译：研究了基组、轨道选择和几何结构对分子阴离子光电子角分布（PADs）建模的影响。考虑了许多分子阴离子的实验和模拟PAD，包括封闭和开放壳系统。对于希望设计计算以捕捉光剥离各向异性的正确化学物理，同时平衡与大分子阴离子相关的计算成本的化学家，建议提供指南。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2021年第22期|共8页
作者
Anstoter Cate S.; Verlet Jan R. R.;
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Univ Durham Dept Chem Durham DH1 3LE England;

Univ Durham Dept Chem Durham DH1 3LE England;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Imprints of molecular orbitals using photoelectron angular distribution by strong laser pulses of circular polarization [J] . Ren Xiang-He, Wu Yan, Zhang Jing-Tao, 中国物理：英文版 . 2013,第007期
2. Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions [J] . Anstoter Cate S., Dean Charlie R., Verlet Jan R. R. Journal of physical chemistry letters . 2017,第10期

机译：光电子角度分布对阴离子的分子构象的敏感性
3. Photoelectron Angular Distribution and Molecular Structure in Multiply Charged Anions [J] . Xiao-Peng Xing, Xue-Bin Wang, Lai-Sheng Wang The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第6期

机译：带正电荷的阴离子中的光电子角分布和分子结构
4. Relationship between polarization-averaged molecular-frame photoelectron angular distributions and geometry [J] . Etienne Plésiat, Piero Decleva, Fernando Martín Physical Review, A. Atomic, molecular, and optical physics . 2013,第6aPta1期

机译：偏振平均分子框架光电子角分布与几何之间的关系
5. How Exponential Type Orbitals Recently Became a Viable Basis Set Choice in Molecular Electronic Structure Work and When to Use Them [C] . Philip E. Hoggan NATO Advanced Research Workshop on Molecular Self-Organization . 2009

机译：指数型轨道最近如何成为分子电子结构工作中可行的基础选择以及何时使用它们
6. Molecular orbital, generalized valence bond, and complete active space calculations on transition metal compounds with agostic hydrogen and bridging carbonyls: New basis sets, geometry of trichloromethyltitanium, and bonding of bis(cyclopentadienyldicarbonylchromium). [D] . Williamson, Rodney Lowell. 1989

机译：含氢和桥联羰基的过渡金属化合物的分子轨道，广义价键和完整的活性空间计算：新的基集，三氯甲基钛的几何形状和双（环戊二烯基二羰基铬）的键合。
7. Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions [O] . Dahlia A. Goldfeld, Arteum D. Bochevarov, Richard A. Friesner -1

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8. Sensitivity of photoelectron angular distributions to molecular conformations of anions. [O] . Anstöter, Cate S., Dean, Charlie R., Verlet, Jan R. R. 2017

机译：光电子角分布对阴离子分子构象的敏感性。
9. Basis Set Effects and the Choice of Reference Geometry in Ab Initio Calculations of Vibrational Spectra [R] . Michalska, D., Schaad, L. J., Carsky, P., 1988

机译：振动光谱从头计算中的基集效应和参考几何的选择

Modeling the Photoelectron Angular Distributions of Molecular Anions: Roles of the Basis Set, Orbital Choice, and Geometry

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