Extension of complete basis set model chemistries to molecules containing third row atoms Ga-Kr

Journal of Chemical Physics

Volumn 118, Issue 14, 2003, Pages 6137-6143

  Ramakrishna, Vinutha ^a   Duke, Brian J ^a  

^a CHARLES DARWIN UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CORRELATION METHODS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; EXTRAPOLATION; GALLIUM; IONIZATION; KRYPTON; MODELS; MOLECULAR STRUCTURE; PROTONS;

ATOMIZATION ENERGIES; COMPLETE BASIS SET MODEL; ELECTRON AFFINITIES; IONIZATION ENERGIES; MOLECULAR ORBITALS; THIRD ROW ATOMS;

MOLECULES;

EID: 0037623331     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1558474     Document Type: Article

References (25)

1. L. A. Curtiss, K. Ragavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
2. L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, and J. A. Pople, J. Chem. Phys. 109, 7764 (1998).
3. M. R. Nyden and G. A. Petersson, J. Chem. Phys. 75, 1843 (1981).
4. G. A. Peterson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, J. Chem. Phys. 94, 6081 (1991).
5. G. A. Petersson and M. A. Al-Laham, J. Chem. Phys. 94, 6081 (1991).
6. G. A. Petersson, T. G. Tensfeldt, and J. A. Montgomery, Jr., J. Chem. Phys. 94, 6091 (1991).
7. J. A. Montgomery, Jr., J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 101, 5900 (1994).
8. J. W. Ochterski, G. A. Petersson, and J. A. Montgomery, Jr., J. Chem. Phys. 104, 2598 (1996).
9. J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 110, 2822 (1999).
10. J. A. Montgomery, Jr., M. J. Frisch, J. W. Ochterski, and G. A. Petersson, J. Chem. Phys. 112, 6532 (2000).
11. L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau, N. E. Davis, J. Robert C. Binning, and L. Radom, J. Chem. Phys. 103, 6104 (1995).
12. B. J. Duke and L. Radom, J. Chem. Phys. 109, 3352 (1998).
13. L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, and J. A. Pople, J. Chem. Phys. 114, 9287 (2001).
14. L. A. Curtiss, K. Ragavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993)
15. P. C. Redfern, J.-P. Blaudeau, and L. A. Curtiss, J. Phys. Chem. A 101, 8701 (1997).
16. L. A. Curtiss, P. C. Redfern, K. Ragavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys. 110, 4703 (1999).
17. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
18. A. E. Frisch and M. J. Frisch, Gaussian 98 User's Reference, 2nd ed., Gaussian, Inc., Pittsburgh, PA, 1999.
19. B. J. Duke, J. Comput. Chem. 22, 1552 (2001).
20. G. A. Petersson, A. K. Yee, and A. Bennett, J. Chem. Phys. 83, 5105 (1985).
21. C. A. Richards, Jr., Y. Yamaguchi, S.-J. Kim, and H. F. Schaefer III, J. Chem. Phys. 104, 8516 (1996).
22. C. W. Bauschlicher, Jr., C. F. Melius, and M. D. Allendorf, J. Chem. Phys. 110, 1879 (1999).
23. V. Rassolov, J. A. Pople, P. C. Redfern, and L. A. Curtiss, Chem. Phys. Lett. 350, 573 (2001).
24. A. J. Austin, M. J. Frisch, J. A. Montgomery, Jr., and G. A. Petersson, Theor. Chem. Acc. 107, 180 (2002).
25. A. G. Baboul, L. A. Curtiss, P. C. Redfern, and K. Ragavachari, J. Chem. Phys. 110, 7650 (1999).