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Ground and first‐excited global potential energy surfaces of the H 2 O + He complex: Predictions of ion mobilities
Author(s) -
Chen Xin,
Thachuk M.
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20199
Subject(s) - excited state , ab initio , ground state , chemistry , ion , atomic physics , helium , potential energy surface , potential energy , ab initio quantum chemistry methods , molecule , physics , organic chemistry
Ion mobilities of H 2 O + drifting in helium are calculated and compared with experiment. These calculations employ global potential energy surfaces of the H 2 O + –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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005