Radial moments of the electron density: Gas phase results and the effects of solvation

Journal of Chemical Physics

Volumn 112, Issue 3, 2000, Pages 1113-1121

  Worsnop, S Kent ^a   Boyd, Russell J ^a   Elorza, Jose M ^b   Sarasola, Cecilia ^b   Ugalde, Jesus M ^b  

^a DALHOUSIE UNIVERSITY   (Canada)

^b UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001409695     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480666     Document Type: Article

References (47)

1. D. W. Davies, The Theory of the Electric and Magnetic Properties of Molecules (Wiley, London, 1967).
2. J. H. V. Vleck, Ed., The Theory of Electric and Magnetic Susceptibilities (Oxford University Press, New York, 1932).
3. W. E. Lamb, Phys. Rev. 60, 817 (1941).
4. W. H. Flygare, Rec. Chem. Prog. 28, 63 (1967).
5. H. Basch, Chem. Phys. Lett. 5, 337 (1970).
6. S. R. Gadre and R. K. Pathak, J. Chem. Phys. 92, 4327 (1990).
7. R. A. Bonham and M. Fink, Phys. Rev. A 33, 1569 (1986).
8. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
9. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
10. G. P. Arrighini, C. Guidotti, M. Maestro, R. Moccia, and O. Salvetti, J. Chem. Phys. 49, 2224 (1968).
11. D. Feller, C. M. Boyle, and E. R. Davidson, J. Chem. Phys. 86, 3424 (1987).
12. J. Wang and V. H. Smith, Jr., J. Phys. B 27, 5159 (1994).
13. C. Sarasola, J. Elorza, and J. M. Ugalde, J. Math. Chem. 23, 405 (1998).
14. V. R. Saunders, Computational Techniques in Quantum Chemistry and Molecular Physics (Reidel, Dordrecht, 1975).
15. J. M. Ugalde, C. Sarasola, L. Domínguez, and R. J. Boyd, J. Math. Chem. 6, 51 (1991).
16. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Repogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94 (Gaussian, Inc.: Pittsburgh, PA, 1995).
17. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).
18. K. B. Wiberg, C. M. Hadad, T. J. LePage, C. M. Breneman, and M. J. Frisch, J. Phys. Chem. 96, 671 (1992).
19. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
20. J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem., Symp. 11, 149 (1977).
21. R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978).
22. R. Krishnan and J. A. Pople, J. Chem. Phys. 72, 4244 (1980).
23. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
24. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 36, 376 (1930).
25. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
26. A. D. Becke, J. Chem. Phys. 96, 2155 (1992).
27. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
28. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
30. See EPAPS Document No. E-JCPSA6-112-311003 for a complete list of values. This document may be retrieved via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
31. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
32. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
33. R. A. Kendall and T. H. Dunning, Jr., J. Chem. Phys. 96, 6796 (1992).
34. M. Fink and J. Kessler, J. Chem. Phys. 47, 1780 (1967).
35. S. N. Ketkar and R. A. Bonham, Int. J. Quantum Chem. 20, 627 (1986).
36. Y. Zhong, A. W. Ross, and M. Fink, Z. Phys. D: At., Mol. Clusters 18, 163 (1991).
37. J. F. Harrison, J. Chem. Phys. 47, 2990 (1967).
38. A. Gupta and R. J. Boyd, J. Chem. Phys. 68, 1951 (1977).
39. R. J. Boyd, Chem. Phys. Lett. 44, 363 (1976).
40. J. Wang, Z. Shi, R. J. Boyd, and C. A. Gonzalez, J. Phys. Chem. 98, 6988 (1994).
41. C. H. Anderson and N. F. Ramsey, Phys. Rev. 149, 14 (1966).
42. L.-C. Wang and R. J. Boyd, J. Chem. Phys. 90, 1083 (1989).
43. H. Silverstone, Phys. Rev. A 23, 1030 (1981).
44. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
45. J. Mestres, M. Solà, R. Carbó, F. J. Luque, and M. Orozco, J. Phys. Chem. 100, 606 (1996).
46. F. J. Luque, M. Orozco, P. K. Bhadane, and S. R. Gadre, J. Phys. Chem. 97, 9380 (1993).
47. J. Gao, F. J. Luque, and M. Orozco, J. Phys. Chem. 98, 2975 (1993).