Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 2011年以前论文发表（包括2011年）

	Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex
	Wang, Lin 1,2; Yang, Minghui 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	2008-11-07
卷号	129 期号:17
关键词	ab initio calculations bound states coupled cluster calculations excited states ground states hydrogen bonds intermolecular mechanics isotope shifts potential energy surfaces quadrupole coupling quasimolecules rotational states water xenon
英文摘要	In this work we report an ab initio intermolecular potential energy surface and theoretical spectroscopic studies for Xe-H(2)O complex. The ab initio energies are calculated with CCSD(T) method and large basis sets (aug-cc-pVQZ for H and O and aug-cc-pVQZ-PP for Xe) augmented by a {3s3p2d2f1g} set of bond functions. This potential energy surface has a global minimum corresponding to a planar and nearly linear hydrogen bonded configuration with a well depth of 192.5 cm(-1) at intermolecular distance of 4.0 A, which is consistent with the previous determined potential by Wen and Jager [J. Phys. Chem. A 110, 7560 (2006)]. The bound state calculations have been performed for the complex by approximating the water molecule as a rigid rotor. The theoretical rotational transition frequencies, isotopic shifts, nuclear quadrupole coupling constants, and structure parameters are in good agreement with the experimental observed values. The wavefunctions are analyzed to understand the dynamics of the ground and the first excited states.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Physics, Atomic, Molecular & Chemical
研究领域[WOS]	Physics
关键词[WOS]	INFRARED-LASER SPECTROSCOPY ; RARE-GAS ATOMS ; AB-INITIO ; ROVIBRATIONAL SPECTRA ; STRETCHING VIBRATION ; MAGNETIC-PROPERTIES ; NMR-SPECTROSCOPY ; COUPLED-CLUSTER ; POLARIZED XENON ; MOLLER-PLESSET
收录类别	SCI
语种	英语
WOS记录号	WOS:000260777400023
公开日期	2015-10-13
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/7991]
专题	武汉物理与数学研究所_2011年以前论文发表（包括2011年）
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Wang, Lin,Yang, Minghui. Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(17).
APA	Wang, Lin,&Yang, Minghui.(2008).Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex.JOURNAL OF CHEMICAL PHYSICS,129(17).
MLA	Wang, Lin,et al."Theoretical studies of potential energy surface and rotational spectra of Xe-H(2)O van der Waals complex".JOURNAL OF CHEMICAL PHYSICS 129.17(2008).