@article {1076,
	title = {Ground and first-excited global potential energy surfaces of the H2O+-He complex: Predictions of ion mobilities},
	journal = {International Journal of Quantum Chemistry},
	volume = {101},
	number = {1},
	year = {2005},
	note = {ISI Document Delivery No.: 872KKTimes Cited: 2Cited Reference Count: 29},
	month = {Jan},
	pages = {1-7},
	type = {Article},
	abstract = {Ion mobilities of H2O+ drifting in helium are calculated and compared with experiment. These calculations employ global potential energy surfaces of the H2O+-He complex, which in the present case were calculated ab initio at the unrestricted MP2 level of theory using a basis set of aug-cc-pVTZ quality, and treating the ion as a rigid body. Details are presented of the general characteristics of both the ground and first-excited electronic states of the complex. Although only the ground-state surface was used for the mobility calculations, the ab initio determination of the ground state necessitated the inclusion of the first-excited state owing to the presence of a crossing between the two. This crossing is also described. Mobilities calculated from the global surfaces are in good agreement with experiment. (C) 2004 Wiley Periodicals, Inc.},
	keywords = {AB-INITIO, COLLISIONAL ALIGNMENT, first-excited state, global energy, H2O+-He complex, HELIUM, INDUCED ROTATIONAL ALIGNMENT, ion mobility, MICROSOLVATION, MOLECULAR-DYNAMICS, MP2, SPECTRA, SUPERSONIC EXPANSIONS, SURFACE, VELOCITY, WATER CATION},
	isbn = {0020-7608},
	url = {<Go to ISI>://000225205900001},
	author = {Chen, X. and Thachuk, M.}
}
