The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study

Valdes H.; Sordo JA.; Rayon VM.

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The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study

机译：四氢吡喃中心点中心点中心点HCl二聚体：理论研究

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The potential energy surface of the tetrahydropyrane ... HCl system was explored at the MP2/6-31G(d,p) level of theory. The computed geometries for the axial and equatorial conformers agree rather well with the experimental data from microwave spectroscopy. The QCISD(T)/6-31G(d,p)//MP2/6-31G(d,p) stabilization energies for the two conformers are rather similar. Further theoretical analyses suggest that the axial conformer should be slightly more stable. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 29]

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《Chemical Physics Letters》 |2000年第6期|共6页
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Valdes H.; Sordo JA.; Rayon VM.;
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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;
关键词
Der-waals complexes; Hydrogen-bonded dimers; Molecular-interactions; Rotational spectrum; Angular geometries; Ethylene; Hf;

机译：D-waals配合物;氢键二聚体;分子相互作用;旋转光谱;角几何;乙烯;Hf;

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1. The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study [J] . Valdes H., Sordo JA., Rayon VM. Chemical Physics Letters . 2000,第5a6期

机译：四氢吡喃中心点中心点中心点HCl二聚体：理论研究
2. Experimental and theoretical study of the HXeI center dot center dot center dot HCl and HXeI center dot center dot center dot HCCH complexes [J] . Zhu Cheng, Tsuge Masashi, Rasanen Markku, The Journal of Chemical Physics . 2015,第14期

机译：HXeI中心点中心点HCl和HXeI中心点中心点HCCH配合物的实验和理论研究
3. The pentamethylene sulfide center dot center dot center dot HCl dimer: a theoretical study [J] . Valdes H., Sordo JA. Chemical Physics Letters . 2001,第1a2期

机译：五亚甲基硫醚中心点中心点中心点HCl二聚体：理论研究
4. Comparative investigation of quantum-dot-like localization centers in InGaN quantum well and quantum dot structures [C] . K. Sebald, H. Lohmeyer, J. Gutowski, Symposium on GaN, AIN, InN and Related Materials . 2006

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5. Self-assembled quantum dots: A theoretical study of the exciton in single and vertically coupled type-II quantum dots. [D] . Janssens, Karen. 2003

机译：自组装量子点：对单个和垂直耦合的II型量子点中激子的理论研究。
6. Low rate of non-compliance to antituberculous therapy under the banner of directly observed treatment short course (DOTS) strategy and well organized retrieval system: a call for implementation of this strategy at all DOTS centers in Saudi Arabia [O] . Liaqat Ali Chaudhry, Jaffar Al-Tawfiq, Ebtesam Ba-Essa, 2015

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7. High-resolution infrared spectroscopy of the charge-transfer complex [Ar-N-2](+center dot): A combined experimental/theoretical study [O] . Verbraak, H.E., van Stralen, J.N.P., Bouwman, J.G., 2005

机译：电荷转移复合物[Ar-N-2]（+中心点）的高分辨率红外光谱：组合的实验/理论研究

The tetrahydropyran center dot center dot center dot HCl dimer: a theoretical study

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