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Journal of Chemical Physics

Volumn 106, Issue 23, 1997, Pages 9769-9780

Interaction potential of Al3+ in water from first principles calculations

(3) Wasserman, Evgeny a Rustad, James R a Xantheas, Sotiris S a

a PACIFIC NORTHWEST NATIONAL LABORATORY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM; CHEMICAL BONDS; COMPUTER SIMULATION; CORRELATION METHODS; ENTHALPY; EQUATIONS OF MOTION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; SOLUBILITY; WATER;

ALUMINUM WATER INTERACTION; BOND LENGTH; FIRST PRINCIPLES CALCULATIONS; HARTREE-FOCK THEORY; IONIZATION POTENTIAL; SOLVATION;

MOLECULAR DYNAMICS;

EID: 0031161906 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.473866 Document Type: Article

Times cited : (80)

References (89)

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7
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- Bauschlicher Jr., C.W.¹ Langhoff, S.R.² Partridge, H.³ Rice, J.E.⁴

9
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- Misaizu, F.¹ Sanekata, M.² Tsukamoto, K.³ Fuke, K.⁴ Iwata, S.⁵

12
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- See, for example, H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys. 59, 5842 (1973); 61, 799 (1974); M. M. Probst and B. M. Rode, J. Mol. Struct. 88, 91 (1982); P. Hobza, H.-J. Hofmann, and R. Zahradnik, J. Phys. Chem. 87, 573 (1983); R. D. Davy and M. B. Hall, Inorg. Chem. 27, 1417 (1988); N. Sahoo and T. P. Das, J. Chem. Phys. 91, 7740 (1989); L. A. Curtiss and R. Jurgens, J. Phys. Chem. 94, 5509 (1990); C. W. Bauschlicher, Jr., S. R. Langhoff, H. Partridge, and J. E. Rice, J. Chem. Phys. 95, 5142 (1991); C. W. Bauschlicher, Jr. and H. Partridge, J. Phys. Chem. 95, 3946 (1991); C. W. Bauschlicher, Jr., S. R. Langhoff, and H. Partridge, J. Chem. Phys. 94, 2068 (1991); F. Misaizu, M. Sanekata, K. Tsukamoto, K. Fuke, and S. Iwata, J. Phys. Chem. 96, 8259 (1992); K. F. Willey, C. S. Yeh, D. L. Robbins, J. S. Pilgrim, and M. A. Duncan, J. Chem. Phys. 97, 8886 (1992); R. H. Schultz and P. B. Armentrout, J. Phys. Chem. 97, 596 (1993); D. Feller, E. D. Glendening, R. A. Kendall, and K. A. Peterson, J. Chem. Phys. 100, 4981 (1994); F. Misaizu, M. Sanekata, K. Fuke, and S. Iwata, ibid. 100, 1161 (1994); D. Feller, E. D. Glendening, D. E. Woon, M. W. Feyereisen, ibid. 103, 3526 (1995).
- (1992) J. Chem. Phys. , vol.97 , pp. 8886
- Willey, K.F.¹ Yeh, C.S.² Robbins, D.L.³ Pilgrim, J.S.⁴ Duncan, M.A.⁵

13
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- See, for example, H. Kistenmacher, H. Popkie, and E. Clementi, J. Chem. Phys. 59, 5842 (1973); 61, 799 (1974); M. M. Probst and B. M. Rode, J. Mol. Struct. 88, 91 (1982); P. Hobza, H.-J. Hofmann, and R. Zahradnik, J. Phys. Chem. 87, 573 (1983); R. D. Davy and M. B. Hall, Inorg. Chem. 27, 1417 (1988); N. Sahoo and T. P. Das, J. Chem. Phys. 91, 7740 (1989); L. A. Curtiss and R. Jurgens, J. Phys. Chem. 94, 5509 (1990); C. W. Bauschlicher, Jr., S. R. Langhoff, H. Partridge, and J. E. Rice, J. Chem. Phys. 95, 5142 (1991); C. W. Bauschlicher, Jr. and H. Partridge, J. Phys. Chem. 95, 3946 (1991); C. W. Bauschlicher, Jr., S. R. Langhoff, and H. Partridge, J. Chem. Phys. 94, 2068 (1991); F. Misaizu, M. Sanekata, K. Tsukamoto, K. Fuke, and S. Iwata, J. Phys. Chem. 96, 8259 (1992); K. F. Willey, C. S. Yeh, D. L. Robbins, J. S. Pilgrim, and M. A. Duncan, J. Chem. Phys. 97, 8886 (1992); R. H. Schultz and P. B. Armentrout, J. Phys. Chem. 97, 596 (1993); D. Feller, E. D. Glendening, R. A. Kendall, and K. A. Peterson, J. Chem. Phys. 100, 4981 (1994); F. Misaizu, M. Sanekata, K. Fuke, and S. Iwata, ibid. 100, 1161 (1994); D. Feller, E. D. Glendening, D. E. Woon, M. W. Feyereisen, ibid. 103, 3526 (1995).
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