Ground and first-excited global potential energy surfaces of the H 2O+-He complex: Predictions of ion mobilities

International Journal of Quantum Chemistry

Volumn 101, Issue 1, 2005, Pages 1-7

  Chen, Xin ^a   Thachuk, M ^a  

^a UNIVERSITY OF BRITISH COLUMBIA   (Canada)

Author keywords

First excited state; Global energy surface; H2O+ He complex; Ion mobility; MP2

Indexed keywords

AMINO ACIDS; ELECTRON ENERGY LEVELS; HELIUM; KNOWLEDGE ACQUISITION; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; POTENTIAL ENERGY; SPECTROSCOPIC ANALYSIS;

FIRST-EXCITED STATE; GLOBAL ENERGY SURFACE; H2O+-HE COMPLEX; ION MOBILITY; MP2;

WATER;

EID: 10044266344     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20199     Document Type: Article

References (29)

1. Hoaglund-Hyzer, C. S.; Clemmer, D. E. Anal Chem 2001, 73, 177.
2. Srebalus Barnes, C. A.; Clemmer, D. E. Anal Chem 2001, 73, 424.
3. Valentine, S. J.; Counterman, A. E.; Clemmer, D. E. J Am Soc Mass Spectrom 1999, 10, 1188.
4. von Helden, G.; Wyttenbach, T.; Bowers, M. T. Science 1995, 267, 1483.
5. Gidden, J.; Wyttenbach, T.; Batka, J. J.; Weis, P.; Jackson, A. T.; Scrivens, J. H.; Bowers, M. T. J Am Soc Mass Spectrom 1999, 10, 883.
6. Harich, S.; Wodtke, A. M. J Chem Phys 1997, 107, 5983.
7. Aquilanti, V.; Ascenzi, D.; Cappelletti, D.; Fedeli, R.; Pirani, F. J Phys Chem A 1997, 101, 7648.
8. Aquilanti, V.; Ascenzi, D.; Cappelletti, D.; de Castro, M.; Pirani, F. J Chem Phys 1998, 109, 3898.
9. Anthony, E. B.; Bastian, M. J.; Bierbaum, V. M.; Leone, S. R. J Chem Phys 2000, 112, 10269.
10. Anthony, E. B.; Bierbaum, V. M.; Leone, S. R. J Chem Phys 2001, 114, 6654.
11. Meyer, H.; Leone, S. R. Mol Phys 1988, 63, 705.
12. Follmeg, B.; Rosmus, P.; Werner, H.-J. J Chem Phys 1990, 93, 4687.
13. Follmeg, B.; Werner, H.-J.; Rosmus, P. J Chem Phys 1991, 95, 979.
14. Aquilanti, V.; Ascenzi, D.; Vitores, M. D.; Pirani, F.; Cappelletti, D. J Chem Phys 1999, 111, 2620.
15. Fair, J. R.; Nesbitt, D. J. J Chem Phys 1999, 111, 6821.
16. Baranowski, R.; Thachuk, M. J Chem Phys 1999, 111,10061.
17. Baranowski, R.; Wagner, B.; Thachuk, M. J Chem Phys 2001, 114, 6662.
18. Baranowski, R.; Thachuk, M. Phys Rev A: At Mol Opt Phys 2001, 63, 032503.
19. Baranowski, R.; Thachuk, M. Phys Rev A: At Mol Opt Phys 2001, 64, 062713.
20. Chen, Xin; Araghi, R.; Baranowski, R.; Thachuk, M. J Chem Phys 2002, 116, 6605.
21. Dopfer, O. J Phys Chem A 2000, 104, 11693.
22. Dopfer, O.; Roth, D.; Maier, J. P. J Phys Chem A 2000, 104, 11702.
23. Dopfer, O.; Roth, D.; Maier, J. P. J Chem Phys 2001, 114, 7081.
24. Roth, D.; Dopfer, O.; Maier, J. P. Phys Chem Chem Phys 2001, 3, 2400.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery Jr., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Rega, N.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C. ; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A. 11.4, Gaussian: Pittsburgh PA, 2002.
26. Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
27. Baranowski, R.; Thachuk, M. J Chem Phys 1999, 110, 11383.
28. Spline Toolbox For Use with Matlab, User's Guide, Version 3.0; 2003 (http://www.mathworks.com).
29. Ellis, H. W.; Pai, R. Y.; Mcdaniel, E. W.; Viehland, A. L.; Mason, E. A. Atomic Data and Nuclear Data Tables 1976, 17, 177.