Elastic sheet method for identifying atoms in molecules

Journal of Chemical Physics

Volumn 111, Issue 23, 1999, Pages 10664-10669

  Uberuaga, Blas P ^a   Batista, Enrique R ^a   Jónsson, Hannes ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007407049     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480420     Document Type: Article

References (14)

1. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
2. R. F. W. Bader, Atoms in Molecules - A Quantum Theory (Oxford University Press, Oxford, 1990).
3. B. B. Stefanov and J. Cioslowski, J. Comput. Chem. 16, 1394 (1995).
4. GAUSSIAN 98 User's Reference, p. 43, 2nd ed. (Gaussian Inc., 1999).
5. G. Mills, H. Jónsson, and G. Schenter, Surf. Sci. 324, 305 (1995); H. Jónsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).
6. G. Mills, H. Jónsson, and G. Schenter, Surf. Sci. 324, 305 (1995); H. Jónsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).
7. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
8. D. F. Watson, Comput. Geosci. 8, 97 (1982).
9. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); L. P. Perdew, Electronic Structure of Solids '91 (Akademie Verlag, Berlin, 1991).
10. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); L. P. Perdew, Electronic Structure of Solids '91 (Akademie Verlag, Berlin, 1991).
11. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965); M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992); L. P. Perdew, Electronic Structure of Solids '91 (Akademie Verlag, Berlin, 1991).
12. K. C. Pandey, Phys. Rev. Lett. 57, 2287 (1986).
13. T. Dyke and J. Muenter, J. Chem. Phys. 59, 3125 (1973).
14. E. Batista, S. S. Xantheas, and H. Jónsson, J. Chem. Phys. 111, 6011 (1999).