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题名: Spectroscopy and potential energy surface of the H-2-CO2 van der Waals complex: experimental and theoretical studies
作者: Wang, Lin;  Yang, Minghui;  McKellar, A. R. W.;  Zhang, Dong H.
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2007-01-07
DOI: 10.1039/b614849b
卷: 9, 期:1, 页:131-137
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A 4-D ab initio potential energy surface is calculated for the intermolecular interaction of hydrogen and carbon dioxide, using the CCSD(T) method with a large basis set. The surface has a global minimum with a well depth of 212 cm(-1) and an intermolecular distance of 2.98 angstrom for a planar configuration with both the O-C-O and H-H axes perpendicular to the intermolecular axis. Bound state calculations are performed for the H-2-CO2 van der Waals complex with H-2 in both the para and ortho spin states, and the binding energy of paraH(2)-CO2 (50.4 cm(-1)) is found to be significantly less than that of orthoH(2)-CO2 (71.7 cm(-1)). The surface supports 7 bound intermolecular vibrational states for paraH(2)-CO2 and 19 for orthoH(2)-CO2, and the lower rotational levels with J <= 4 follow an asymmetric rotor pattern. The calculated infrared spectrum of paraH(2)-CO2 agrees well with experiment. For orthoH(2)-CO2, the ground state rotational levels allowed by symmetry are found to have (Ka, Kc) = (even, odd) or (odd, even). This somewhat unexpected fact enables the previously observed experimental spectrum to be assigned for the first time, in good agreement with theory, and indicates that the orientation of hydrogen is perpendicular to the intermolecular axis in the ground state of the orthoH(2)-CO2 complex.
关键词[WOS]: OCS-HYDROGEN COMPLEXES ;  WEAKLY-BOUND COMPLEX ;  INFRARED-SPECTRA ;  ROVIBRATIONAL SPECTRA ;  H-2-KR ;  HE-CO2
语种: 英语
WOS记录号: WOS:000243502100012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140656
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Acad Sinica, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
2.Acad Sinica, Grad Sch, Beijing 100039, Peoples R China
3.Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada
4.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wang, Lin,Yang, Minghui,McKellar, A. R. W.,et al. Spectroscopy and potential energy surface of the H-2-CO2 van der Waals complex: experimental and theoretical studies[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2007,9(1):131-137.
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