Charge-Transfer CVomplexes between NH_3 and the Halogens F_2, CIF, and Cl_2: An ab Initio Study on the Intermolecular Interaction

Karpfen Alfred

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Charge-Transfer CVomplexes between NH_3 and the Halogens F_2, CIF, and Cl_2: An ab Initio Study on the Intermolecular Interaction

机译：NH_3与卤素F_2，CIF和Cl_2之间的电荷转移CVomplex：分子间相互作用的从头算研究

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The ground-state properties of the charge tranfer complexes formed between NH_3 and the halogens F_2, CIF, and Cl_2 were investigated systematically with the aid of ab initio calcualtions. Extended basis sets were applied and electron correlation was included at different levels of Moller-Plesset perturbation theory and coupled cluster expansions. Not only the level of electron correlation and the basis set chosen are important, but also the use of the counterpoise correction to the basis set superposition error directly in the course of the geometry optimization has a significant influence on the claculated equiilibrium structures. The trends in other ground-state properties of these complexes, such as vibrational spectra, infrared intensities, selected harmonic force constants, dipole moments, and nuclear quadrupole coupling constants are discussed and compared to experimental data. The strength of the intermolecular interaction in this series increases in the order NH_3-F_2, NH_3-Cl_2 and NH_3-CIF.

机译：借助于从头算来系统地研究了NH_3与卤素F_2，CIF和Cl_2之间形成的电荷转移配合物的基态性质。应用了扩展的基集，并在Moller-Plesset微扰理论和耦合的簇展开的不同水平上包括了电子相关性。不仅电子相关性的水平和选择的基组很重要，而且在几何优化的过程中直接对基组叠加误差使用平衡地校正对笼统的平衡结构也有重要影响。讨论了这些配合物的其他基态性质的趋势，例如振动光谱，红外强度，选定的谐波力常数，偶极矩和核四极耦合常数，并将其与实验数据进行了比较。该系列中的分子间相互作用的强度以NH_3-F_2，NH_3-Cl_2和NH_3-CIF的顺序增加。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2000年第29期|共9页
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Karpfen Alfred;
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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. Charge-Transfer CVomplexes between NH_3 and the Halogens F_2, CIF, and Cl_2: An ab Initio Study on the Intermolecular Interaction [J] . Karpfen Alfred The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第29期

机译：NH_3与卤素F_2，CIF和Cl_2之间的电荷转移CVomplex：分子间相互作用的从头算研究
2. Rotationally adiabatic pair interactions of para- and ortho-hydrogen with the halogen molecules F_2, Cl_2, and Br_2 [J] . Matthias Berg, Antonio Accardi, Beate Paulus, The Journal of Chemical Physics . 2014,第7期

机译：对氢和邻氢与卤素分子F_2，Cl_2和Br_2的旋转绝热对相互作用
3. Substitution Effect on the Intermolecular Halogen and Hydrogen Bonds of the σ-Bonded Fluorinated Pyridine···XY/HX Complexes (XY=F_2, Cl_2, ClF; HX=HF, HCl) [J] . Vladimir Sladek, Kraiwan Punyain, Michal Il?in, International Journal of Quantum Chemistry . 2014,第13a14期

机译：取代对σ键氟化吡啶···XY / HX配合物（XY = F_2，Cl_2，ClF; HX = HF，HCl）的分子间卤素键和氢键的影响
4. Intermolecular interactions in molecular crystals studied by ab initio methods: From isolated interactions to patterns and crystals [C] . J.J.Novoa, NATO NATO advanced study institute on implications of molecular and materials structure for new technologies . 1999

机译：AB Initio方法研究的分子晶体中的分子间相互作用：从分离的相互作用与图案和晶体
5. Decomposition of Intermolecular Interactions in ab initio Spectroscopy [D] . Berquist, Eric John. 2018

机译：从头算术中分子间相互作用的分解
6. Concerted Halogen Bonding and Orthogonal Metal-Halogen Interactions in Dimers of Lithium Formamidinate and Halogenated Formamidines: An ab Initio Study [O] . Ruben D. Parra 2014

机译：甲ami酸锂和卤代甲Form的二聚体中的一致卤素键和正交金属-卤素相互作用：从头算研究
7. Interactions of Hydrogen Molecules with Halogen-Containing Diatomics from Ab Initio Calculations: Spherical-Harmonics Representation and Characterization of the Intermolecular Potentials [O] . Albernaz, Alessandra F., Aquilanti, Vincenzo, Barreto, Patricia R. P., 2017

机译：氢分子与含卤素硅原子的相互作用来自ab Initio计算：球谐函数表示和分子间电位的表征

Charge-Transfer CVomplexes between NH_3 and the Halogens F_2, CIF, and Cl_2: An ab Initio Study on the Intermolecular Interaction

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