Potential energy landscape for proton transfer in (H2O)3H+ : Comparison of density functional theory and wavefunction-based methods

Chemical Physics Letters

Volumn 324, Issue 1-3, 2000, Pages 149-155

  Geissler, Phillip L ^a   Van Voorhis, Troy ^a   Dellago, Christoph ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF ROCHESTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001405845     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00479-6     Document Type: Article

References (22)

1. Sadhukhan S., Muñoz D., Adamo C., Scuseria G.E. Chem. Phys. Lett. 306:1999;83.
2. Tuckerman M.E., Marx D., Klein M.L., Parrinello M. Science. 275:1997;817.
3. Schmitt U.W., Voth G.A. J. Chem. Phys. 111:1999;9361.
4. Geissler P.L., Dellago C., Chandler D. Phys. Chem. Chem. Phys. 1:1999;1317.
5. P.L. Geissler, C. Dellago, D. Chandler, J. Hutter, M. Parrinello, Chem. Phys. Lett. 321 (2000) 225.
6. Huzinaga S. J. Chem. Phys. 42:1965;1293.
7. Dunning T.H. J. Chem. Phys. 55:1971;716.
8. C.A. White et al., Q-CHEM, Version 1.2., Q-Chem, Inc., Pittsburgh, PA, 1998.
9. J.F. Stanton, J. Gauss, W.J. Lauderdale, J.D. Watts, R.J. Bartlett, ACES II. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf, P.R. Taylor, the ABACUS integral derivative program written by T.U. Helgaker, H.J.A. Jensen, P. Jørgensen, P.R. Taylor, and the PROPS property evaluation integral code of P.R. Taylor.
10. Dunning T.H. J. Chem. Phys. 90:1989;1007.
11. Martin J.M.L. Chem. Phys. Lett. 259:1996;669.
12. Kuzelnigg W., Morgan J.D. J. Chem. Phys. 96:1992;4484.
13. Curtiss L.A., et al. J. Chem. Phys. 94:1991;7221.
14. Curtiss L.A., et al. J. Chem. Phys. 110:1999;4703.
15. J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, St. Goedecker, D. Marx, M. Tuckerman, M. Parrinello, CPMD, MPI für Festkörperforschung and IBM Zurich Research Laboratory, 1995-1999.
16. Becke A.D. Phys. Rev. A. 38:1988;3098.
17. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
18. Troullier N., Martins J. Phys. Rev. B. 43:1991;1993.
19. Martyna G.J., Tuckerman M.E. J. Chem. Phys. 110:1999;2810.
20. Stillinger F.H., David C.W. J. Chem. Phys. 69:1978;1473.
21. Wales D.J. J. Chem. Phys. 111:1999;8429.
22. Car R., Parrinello M. Phys. Rev. Lett. 55:1985;2471.