An empirical charge transfer potential with correct dissociation limits

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7262-7273

  Valone, Steven M ^a,b   Atlas, Susan R ^b  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL POTENTIAL; DENSITY DECOMPOSITION; GAS-PHASE PROCESS; IONIC WAVE FUNCTIONS; TWO-STATE EMPIRICAL VALENCE BOND (EVB) MODEL;

APPROXIMATION THEORY; CARRIER CONCENTRATION; COMPUTER SIMULATION; DECOMPOSITION; DISSOCIATION; ELECTROSTATICS; GROUND STATE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SURFACE PHENOMENA;

CHARGE TRANSFER;

EID: 2342567062     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1676118     Document Type: Article

References (101)

1. R. T. Sanderson, Science 114, 670 (1951).
2. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982), hereafter referred to as PPLB.
3. 3 R. G. Parr and R. G. Pearson, J. Am. Chem. Soc. 105, 7512 (1983).
4. 4 S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
5. 5 A. K. Rappe and W. A. Goddard III, J. Phys. Chem. 95, 3358 (1991).
6. F. H. Streitz and J. W. Mintmire, Thin Solid Films 253, 179 (1994); Phys. Rev. B 50, 11996 (1994); Langmuir 12, 4605 (1996).
7. F. H. Streitz and J. W. Mintmire, Thin Solid Films 253, 179 (1994); Phys. Rev. B 50, 11996 (1994); Langmuir 12, 4605 (1996).
8. F. H. Streitz and J. W. Mintmire, Thin Solid Films 253, 179 (1994); Phys. Rev. B 50, 11996 (1994); Langmuir 12, 4605 (1996).
9. D. T. Nguyen, A. C. Scheiner, J. W. Andzelm, S. Sirois, D. R. Salahub, and A. T. Hagler, J. Comput. Chem. 18, 1609 (1997); L. F. Pacios and P. C. Gómez, J. Mol. Struct.: THEOCHEM 544, 237 (2001).
10. D. T. Nguyen, A. C. Scheiner, J. W. Andzelm, S. Sirois, D. R. Salahub, and A. T. Hagler, J. Comput. Chem. 18, 1609 (1997); L. F. Pacios and P. C. Gómez, J. Mol. Struct.: THEOCHEM 544, 237 (2001).
11. 8 S.-Y. Sheu, D.-Y. Yang, H. L. Selzle. and E. W. Schlag, J. Phys. Chem. A 106, 9390 (2002).
12. 9 S. Hammes-Schiffer, Acc. Chem. Res. 34, 273 (2001).
13. M. I. Page, "The mechanism of chemical catalysis used by enzymes," in New Comprehensive Biochemistry, edited by M. I. Page (Elsevier, Amsterdam, 1984), Vol. 6, pp. 229-270.
14. S. J. Benkovic and S. Hammes-Schiffer, Science 301, 1196 (2003).
15. J.-W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brock, and P. J. Kelly, Phys. Rev. B 61, 15817 (2000); M. Rohlfing and S. G. Louie, ibid. 62, 4927 (2000); M. Rohlfing, M. L. Tiago, and S. G. Louie, Synth. Met. 116, 101 (2001).
16. J.-W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brock, and P. J. Kelly, Phys. Rev. B 61, 15817 (2000); M. Rohlfing and S. G. Louie, ibid. 62, 4927 (2000); M. Rohlfing, M. L. Tiago, and S. G. Louie, Synth. Met. 116, 101 (2001).
17. J.-W. van der Horst, P. A. Bobbert, P. H. L. de Jong, M. A. J. Michels, G. Brock, and P. J. Kelly, Phys. Rev. B 61, 15817 (2000); M. Rohlfing and S. G. Louie, ibid. 62, 4927 (2000); M. Rohlfing, M. L. Tiago, and S. G. Louie, Synth. Met. 116, 101 (2001).
18. R. G. Parr and L. J. Bartolotti, J. Am. Chem. Soc. 104, 3801 (1982).
19. R. F. Nalewajski, J. Am. Chem. Soc. 106, 944 (1984).
20. R. G. Pearson, Hard and Soft Acids and Bases (Dowden, Hutchinson, and Ross, Stroudenberg, PA, 1973).
21. R. F. Nalewajski and R. G. Parr, J. Chem. Phys. 77, 399 (1982).
22. R. F. Nalewajski and M. Koniński, J. Phys. Chem. 88, 6234 (1984).
23. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
24. J. Cioslowski and B. B. Stefanov, J. Chem. Phys. 99, 5151 (1993).
25. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 102, 5547 (1998); J. Chem. Phys. 111, 9361 (1999); M. Cuma, U. W. Schmitt, and G. A. Voth, J. Phys. Chem. A 105, 2814 (2001).
26. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 102, 5547 (1998); J. Chem. Phys. 111, 9361 (1999); M. Cuma, U. W. Schmitt, and G. A. Voth, J. Phys. Chem. A 105, 2814 (2001).
27. U. W. Schmitt and G. A. Voth, J. Phys. Chem. B 102, 5547 (1998); J. Chem. Phys. 111, 9361 (1999); M. Cuma, U. W. Schmitt, and G. A. Voth, J. Phys. Chem. A 105, 2814 (2001).
28. A. Alavi, L. J. Alvarez, S. R. Elliott, and I. R. McDonald, Philos. Mag. B 65, 489 (1992).
29. B. W. H. van Beest, G. J. Kramer, and R. A. van Santen, Phys. Rev. Lett. 64, 1955 (1990).
30. Y.-P. Liu, K. Kim, B. J. Berne, R. A. Friesner, and S. W. Rick, J. Chem. Phys. 108, 4739 (1998).
31. R. P. Iczkowski and J. L. Margrave, J. Am. Chem. Soc. 83, 3547 (1961).
32. G. Klopman, J. Chem. Phys. 43, S124 (1965).
33. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989).
34. L. von Szentpály, J. Mol. Struct.: THEOCHEM 233, 71 (1991).
35. L. von Szentpály, Chem. Phys. Lett. 245, 209 (1995).
36. L. von Szentpály and D. O. Niel Gardner, J. Phys. Chem. A 105, 9467 (2001).
37. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc. 108, 4315 (1986).
38. P. Geerlings, F. De Proft, and W. Langennaeker, Chem. Rev. (Washington, D.C.) 103, 1793 (2003).
39. L. Jaroszewski, B. Lesyng, and J. A. McCammon, J. Mol. Struct.: THEOCHEM 283, 57 (1993); P. Grochowski, B. Lesyng, P. Bała, and J. A. McCammon, Int. J. Quantum Chem. 60, 1143 (1996); J. Trylska, P. Grochowski, and M. Geller, ibid. 82, 86 (2001).
40. L. Jaroszewski, B. Lesyng, and J. A. McCammon, J. Mol. Struct.: THEOCHEM 283, 57 (1993); P. Grochowski, B. Lesyng, P. Bała, and J. A. McCammon, Int. J. Quantum Chem. 60, 1143 (1996); J. Trylska, P. Grochowski, and M. Geller, ibid. 82, 86 (2001).
41. L. Jaroszewski, B. Lesyng, and J. A. McCammon, J. Mol. Struct.: THEOCHEM 283, 57 (1993); P. Grochowski, B. Lesyng, P. Bała, and J. A. McCammon, Int. J. Quantum Chem. 60, 1143 (1996); J. Trylska, P. Grochowski, and M. Geller, ibid. 82, 86 (2001).
42. R. F. Nalewajski, Int. J. Quantum Chem. 69, 591 (1998).
43. J. Morales and T. J. Martinez, J. Phys. Chem. A 105, 2842 (2001).
44. J. P. Perdew, in Density Functional Methods in Physics, NATO Advanced Science Institute Series, edited by R. M. Dreizler and J. da Providência (Plenum, New York, 1984), Vol. 123.
45. C. A. Coulson, Valence, 2nd ed. (Oxford University Press, Oxford, 1961).
46. J. N. Murrell, S. F. A. Kettle, and J. M. Tedder, Valence Theory (Wiley, New York, 1965).
47. R. McWeeny, Coulson's Valence (Oxford University Press, Oxford, 1979).
48. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
49. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
50. M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979).
51. W. Moffitt, Proc. R. Soc. London, Ser. A 210, 245 (1951).
52. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990).
53. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801 (1978).
54. M. F. Guse, J. Chem. Phys. 75, 828 (1981).
55. L. Li and R. G. Parr, J. Chem. Phys. 84, 1704 (1986).
56. M. J. Mehl, L. L. Boyer, and H. T. Stokes, J. Phys. Chem. Solids 57, 1405 (1996); H. T. Stokes, L. L. Boyer, and M. J. Mehl, Phys. Rev. B 54, 7729 (1996).
57. M. J. Mehl, L. L. Boyer, and H. T. Stokes, J. Phys. Chem. Solids 57, 1405 (1996); H. T. Stokes, L. L. Boyer, and M. J. Mehl, Phys. Rev. B 54, 7729 (1996).
58. A preliminary version of this work has been presented. S. R. Atlas and S. M. Valone, Bull. Am. Phys: Soc. 47, 1213 Part II (2002); (to be submitted).
59. P.-O. Löwdin, J. Chem. Phys. 18, 365 (1950).
60. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
61. C. A. Coulson and U. Danielsson, Ark. Fys. 8, 239 (1954).
62. A. Warshel and A. Bromberg, J. Chem. Phys. 52, 1262 (1970); A. Warshel and R. M. Wiess, J. Am. Chem. Soc. 102, 6218 (1980); J. Aqvist and A. Warshel, Chem. Rev. (Washington, D.C.) 93, 2523 (1993).
63. A. Warshel and A. Bromberg, J. Chem. Phys. 52, 1262 (1970); A. Warshel and R. M. Wiess, J. Am. Chem. Soc. 102, 6218 (1980); J. Aqvist and A. Warshel, Chem. Rev. (Washington, D.C.) 93, 2523 (1993).
64. A. Warshel and A. Bromberg, J. Chem. Phys. 52, 1262 (1970); A. Warshel and R. M. Wiess, J. Am. Chem. Soc. 102, 6218 (1980); J. Aqvist and A. Warshel, Chem. Rev. (Washington, D.C.) 93, 2523 (1993).
65. S. M. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
66. S. M. Valone, J. Chem. Phys. 73, 1344 (1980); 73, 4653 (1980).
67. R. S. Mulliken, Phys. Rev. 50, 1017 (1936); 50, 1028 (1936).
68. R. S. Mulliken, Phys. Rev. 50, 1017 (1936); 50, 1028 (1936).
69. J. Q. Broughton and M. J. Mehl, Phys. Rev. B 59, 9259 (1999).
70. S. Weinbaum, J. Chem. Phys. 1, 593 (1933).
71. C. A. Coulson and I. H. Fischer, Philos. Mag. 40, 386 (1949).
72. B. Barbiellini and A. Shukla, Phys. Rev. B 66, 235101 (2002); T. K. Ghanty, V. N. Staroverov, P. R. Koern, and E. R. Davidson, J. Am. Chem. Soc. 122, 1210 (2000).
73. B. Barbiellini and A. Shukla, Phys. Rev. B 66, 235101 (2002); T. K. Ghanty, V. N. Staroverov, P. R. Koern, and E. R. Davidson, J. Am. Chem. Soc. 122, 1210 (2000).
74. A. Cedillo, P. K. Chattaraj, and R. G. Parr, Int. J. Quantum Chem. 77, 403 (2000).
75. K. Ruedenberg, Rev. Mod. Phys. 34, 326 (1962).
76. R. F. Nalewajski and R. G. Parr, Proc. Natl. Acad. Sci. U.S.A. 97, 8879 (2000).
77. R. F. Nalewajski and R. Loska, Theor. Chem. Acc. 105, 374 (2001).
78. R. F. Nalewajski and R. G. Parr, J. Phys. Chem. A 105, 7391 (2001).
79. J. W. Storer, D. J. Giesen, C. J. Cramer, and D. G. TYuhlar, J. Comput.-Aided Mol. Des. 9, 87 (1995).
80. J. Li, T. Zhu, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. A102, 1820 (1998).
81. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
82. P. W. Ayers, J. Chem. Phys. 113, 10886 (2000).
83. Y. Wang and R. G. Parr, Phys. Rev. A 47, R1591 (1993).
84. M. I. Baskes, Phys. Rev. Lett. 59, 2666 (1987).
85. 70 M. I. Baskes, J. S. Nelson, and A. F. Wright, Phys. Rev. B 40, 6085 (1989).
86. M. I. Baskes, Phys. Rev. B 46, 2727 (1992).
87. J. Rychlewski and R. G. Parr, J. Chem. Phys. 84, 1696 (1986).
88. J. M. Parks and R. G. Parr, J. Chem. Phys. 28, 335 (1958).
89. For an arbitrary set of basis wave functions, there is no simple way to determine which wave functions map to which densities. Even in a finite basis set, pathological cases are possible.
90. R. Rydberg, Z. Phys. 73, 376 (1931); O. Klein, ibid. 76, 266 (1932); A. Rees, Proc. Phys. Soc. London 59, 998 (1947).
91. R. Rydberg, Z. Phys. 73, 376 (1931); O. Klein, ibid. 76, 266 (1932); A. Rees, Proc. Phys. Soc. London 59, 998 (1947).
92. R. Rydberg, Z. Phys. 73, 376 (1931); O. Klein, ibid. 76, 266 (1932); A. Rees, Proc. Phys. Soc. London 59, 998 (1947).
93. G. Di Lonardo and A. E. Douglas, Can. J. Phys. 51, 434 (1973).
94. Y. C. Chan, D. R. Harding, and W. C. Stwalley, J. Chem. Phys. 85, 2436 (1986).
95. A. Pardo, J. J. Camacho, and J. M. L. Poyato, Chem. Phys. 108, 15 (1986).
96. J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. Lett. 47, 675 (1981); J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. B 28, 1835 (1983); J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, ibid. 29, 2963 (1984); J. Ferrante and J. R. Smith, ibid. 31, 3427 (1985); J. R. Smith, H. Schlosser, W. Leaf, J. Ferrante, and J. H. Rose, Phys. Rev. A 39, 514 (1989).
97. J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. Lett. 47, 675 (1981); J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. B 28, 1835 (1983); J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, ibid. 29, 2963 (1984); J. Ferrante and J. R. Smith, ibid. 31, 3427 (1985); J. R. Smith, H. Schlosser, W. Leaf, J. Ferrante, and J. H. Rose, Phys. Rev. A 39, 514 (1989).
98. J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. Lett. 47, 675 (1981); J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. B 28, 1835 (1983); J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, ibid. 29, 2963 (1984); J. Ferrante and J. R. Smith, ibid. 31, 3427 (1985); J. R. Smith, H. Schlosser, W. Leaf, J. Ferrante, and J. H. Rose, Phys. Rev. A 39, 514 (1989).
99. J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. Lett. 47, 675 (1981); J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. B 28, 1835 (1983); J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, ibid. 29, 2963 (1984); J. Ferrante and J. R. Smith, ibid. 31, 3427 (1985); J. R. Smith, H. Schlosser, W. Leaf, J. Ferrante, and J. H. Rose, Phys. Rev. A 39, 514 (1989).
100. J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. Lett. 47, 675 (1981); J. H. Rose, J. Ferrante, and J. R. Smith, Phys. Rev. B 28, 1835 (1983); J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, ibid. 29, 2963 (1984); J. Ferrante and J. R. Smith, ibid. 31, 3427 (1985); J. R. Smith, H. Schlosser, W. Leaf, J. Ferrante, and J. H. Rose, Phys. Rev. A 39, 514 (1989).
101. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 1: International Series in Pure and Applied Physics, edited by L. I. Schiff (McGraw-Hill, New York, 1963).