Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF…N_2, HKrF…N_2, and HKrCl…N_2 complexes

Antti Lignell; Leonid Khriachtchev; Mika Pettersson; Markku Rasanen

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Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF…N_2, HKrF…N_2, and HKrCl…N_2 complexes

机译：稀有气体分子与氮的相互作用：HArF…N_2，HKrF…N_2和HKrCl…N_2配合物的基质分离和从头算研究

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The complexes of HArF, HKrF, and HKrCl with nitrogne molecules have been studied computationally and experimentally. With the help of computations the experimental data can be interpreted as showing the presence of two complex configurations, one linear and one bent. Vibrational properties of the studied molecules are very sensitive to the intermolecular interactions and complexation induces an exceptionally large blueshift (>100 cm~(-1) for HKrCl) to the H-Ar and H-Kr stretching frequency, especially for the linear configurations. The interaction energies without zero-point energy correction are between 400 and 800 cm~(-1). According to the energy decomposition scheme, the electrostatic forces provide the most important interaction in the linear complex configurations. For the bent complexes, electrostatic and dispersion forces are competing as a leading attractive interaction.

机译：已通过计算和实验研究了HArF，HKrF和HKrCl与硝基分子的复合物。借助计算，可以将实验数据解释为显示出两种复杂配置的存在，一种是线性的，一种是弯曲的。被研究分子的振动特性对分子间的相互作用非常敏感，并且络合会引起H-Ar和H-Kr拉伸频率异常大的蓝移（对于HKrCl，> 100 cm〜（-1）），特别是对于线性构型。没有零点能量校正的相互作用能在400到800 cm〜（-1）之间。根据能量分解方案，静电力在线性复杂构型中提供了最重要的相互作用。对于弯曲的复合物，静电力和分散力作为领先的吸引力相互作用而竞争。

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《The Journal of Chemical Physics》 |2003年第24期|共9页
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Antti Lignell; Leonid Khriachtchev; Mika Pettersson; Markku Rasanen;
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1. Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF…N_2, HKrF…N_2, and HKrCl…N_2 complexes [J] . Antti Lignell, Leonid Khriachtchev, Mika Pettersson, The Journal of Chemical Physics . 2003,第24期

机译：稀有气体分子与氮的相互作用：HArF…N_2，HKrF…N_2和HKrCl…N_2配合物的基质分离和从头算研究
2. Ab initio MO study of the structures of N_2,NO,and CO molecules coordinated to the Pd_n (n=1,2,5,25) clusters as a model of -d(110)surface [J] . Toshiaki Matsubara, Tomoko Nagai, Masataka Nagaoka, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2001,第16期

机译：从头算MO研究与Pd_n（n = 1,2,5,25）团簇配位的N_2，NO和CO分子的结构，作为-d（110）表面的模型
3. Ab initio MO study of the structures of N_2,NO,and CO molecules coordinated to the Pd_n (n=1,2,5,25) clusters as a model of -d(110)surface [J] . Toshiaki Matsubara, Tomoko Nagai, Masataka Nagaoka, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2001,第16期

机译：从头算MO研究与Pd_n（n = 1,2,5,25）团簇配位的N_2，NO和CO分子的结构，作为-d（110）表面的模型
4. Dissociation and energy transfer study of N_2(~1Σ_g~+)-N(~4S_u) and N_2(~1Σ_g~+)-N_2(~1Σ_g~+) interactions by using rovibrational and coarse-grained state-to-state models [C] . Alessandro Munafo, Richard L. Jaffe, David W. Schwenke, AIAA SciTech Forum;AIAA aerospace sciences meeting . 2015

机译：N_2（〜1Σ_g〜+）-N（〜4S_u）和N_2（〜1Σ_g〜+）-N_2（〜1Σ_g〜+）相互作用的解离和能量转移
5. High level ab initio structural and spectroscopic studies of interstellar ion-molecule complexes and interstellar triatomic molecules. [D] . Cotton, C. Eric. 2013

机译：星际离子分子复合物和星际三原子分子的高级从头算结构和光谱研究。
6. Coordination Chemistry of Saturated Molecules Special Feature: Nature of hydrogen interactions with Ni(II) complexes containing cyclic phosphine ligands with pendant nitrogen bases [O] . Aaron D. Wilson, R. K. Shoemaker, A. Miedaner, 2007

机译：饱和分子的配位化学特殊功能：与含环膦配体和氮侧基的Ni（II）配合物的氢相互作用性质
7. Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF⋯N₂, HKrF⋯N₂, and HKrCl⋯N₂ complexes [O] . Lignell, Antti, Khriachtchev, Leonid, Pettersson, Mika, 2003

机译：稀有气体分子与氮的相互作用：HArF⋯N 2，HKrF⋯N 2和HKrClrN 2配合物的基质分离和从头算

Interaction of rare-gas-containing molecules with nitrogen: Matrix-isolation and ab initio study of HArF…N_2, HKrF…N_2, and HKrCl…N_2 complexes

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