Vibrational spectra and structure of CH3Cl :(H2O)(2) and CH3Cl :(D2O)(2) complexes. IR matrix isolation and ab initio calculations

Dozova N; Krim L; Alikhani ME; Lacome N

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Vibrational spectra and structure of CH3Cl :(H2O)(2) and CH3Cl :(D2O)(2) complexes. IR matrix isolation and ab initio calculations

机译：CH3Cl：（H2O）（2）和CH3Cl：（D2O）（2）配合物的振动光谱和结构。红外矩阵隔离和从头算

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The infrared spectra of CH3Cl + H2O isolated in solid neon at low temperature have been investigated. High concentration studies of water (0.01%-4%) and subsequent annealing lead to the formation of the ternary CH3Cl:(H2O)(2) complex. Detailed vibrational assignments were made on the observed spectra of water and deuterated water engaged in the complex. In parallel, structural, energetic, and vibrational properties of the complex have been studied at the second-order Moller-Plesset perturbation theory using several basis sets. Anaharmonic correction to the vibrational frequencies has been done with the standard second-order perturbation approach. It was shown that the ground state of the complex has a cyclic form for which the nonadditive three-body contribution was found to be around 10% of the interaction energy.

机译：研究了低温下在固体氖中分离出的CH3Cl + H2O的红外光谱。高浓度的水（0.01％-4％）和随后的退火研究导致形成三元CH3Cl：（H2O）（2）配合物。在观察到的水和配合物中氘化水的光谱上进行了详细的振动分配。同时，在二阶Moller-Plesset微扰理论下，使用多个基集研究了复合物的结构，能量和振动特性。使用标准的二阶微扰方法可以对振动频率进行无谐波校正。结果表明，该配合物的基态具有循环形式，其非加成三体贡献约为相互作用能的10％。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2007年第40期|共7页
作者
Dozova N; Krim L; Alikhani ME; Lacome N;
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正文语种 eng
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MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; INFRARED-SPECTRA; ARGON MATRICES; MIXED TRIMERS; WATER TRIMER; SOLID NEON; SPECTROSCOPY; CLUSTERS; HYDROGEN;

机译：分子轨道方法;高斯基集;红外光谱;氩矩阵;混合杂色;水三聚体;固体氖;光谱学;聚类;氢;

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1. Vibrational spectra and structure of CH3Cl :(H2O)(2) and CH3Cl :(D2O)(2) complexes. IR matrix isolation and ab initio calculations [J] . Dozova N, Krim L, Alikhani ME, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第40期

机译：CH3Cl：（H2O）（2）和CH3Cl：（D2O）（2）配合物的振动光谱和结构。红外矩阵隔离和从头算
2. Vibrational spectra and structures of H2O-NO, HDO-NO, and D2O-NO complexes. An IR matrix isolation and DFT study [J] . Dozova N, Krim L, Alikhani ME, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第41期

机译：H2O-NO，HDO-NO和D2O-NO配合物的振动光谱和结构。红外矩阵隔离和DFT研究
3. Vibrational Spectra and Structure of CH_3Cl:H_2O,CH_3Cl:HDO,and CH_3Cl:D_2O Complexes.IR Matrix Isolation and ab initio Calculations [J] . Nadia Dozova, Lahouari Krim, M.Esmail Alikhani, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第45期

机译：CH_3Cl：H_2O，CH_3Cl：HDO和CH_3Cl：D_2O配合物的振动光谱和结构。红外矩阵分离和从头算
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机译：稀有气体溶液的温度依赖性红外光谱，r0结构参数，从头算和振动分配的某些硅烷和胺的构象稳定性
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7. Vibrational Spectra and Structure of CH3Cl:H2O, CH3Cl:HDO, and CH3Cl:D2O Complexes. IR Matrix Isolation and ab initio Calculations [O] . Nadia Dozova, Lahouari Krim, M. Esmaıl Alikhani, 2015

机译：CH3Cl：H2O，CH3Cl：HDO和CH3Cl：D2O配合物的振动光谱和结构。 IR矩阵隔离和从头计算
8. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters. [R] . Huang, L., Lambrakos, S. G., Massa, L. 2017

机译：DFT计算pCE-nH2O，TCE-nH2O，DCE-nH2O，VC-nH2O对小分子和水分子团簇的红外吸收光谱。

Vibrational spectra and structure of CH3Cl :(H2O)(2) and CH3Cl :(D2O)(2) complexes. IR matrix isolation and ab initio calculations

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