Geometric structure of Ar-NO+: Revisited. A failure of density functional theory

Journal of Chemical Physics

Volumn 105, Issue 17, 1996, Pages 7579-7582

  Wright, Timothy G ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000567722     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472597     Document Type: Article

References (26)

1. T. G. Wright, V. Spirko, and P. Hobza, J. Chem. Phys. 100, 5403 (1994).
2. J.-M. Robbe, M. Bencheikh, and J.-P., Flament, Chem. Phys. Lett. 210, 170 (1993).
3. I. Fourré and M. Raoult, Chem. Phys. 198, 1 (1995).
4. M. Takahashi, J. Chem. Phys. 96, 2594 (1992).
5. A. M. Bush, T. G. Wright, and V. Spirko (in preparation).
6. P. D. A. Mills, C. M. Western, and B. J. Howard, J. Phys. Chem. 90, 3331 (1986).
7. P. D. A. Mills, C. M. Western, and B. J. Howard, Discuss. Faraday Soc. 73, 129 (1982).
8. GAUSSIAN 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheesemans, 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. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1995).
9. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
10. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
11. C. Moller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
12. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
13. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
14. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
15. J. A. Pople, M. Head-Gordon, and K. Raghavarchari, J. Chem. Phys. 87, 5968 (1987).
16. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
17. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
18. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
19. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
20. This observation of weak dependence of vibrational frequencies and geometries on the integration grid has also been noted by J. Wang, B. G. Johnson, R. J. Boyd, and L. A. Eriksson, J. Phys. Chem. 100, 6317 (1996).
21. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
22. J. E. Combariza and N. R. Kestner, J. Phys. Chem. 99, 2717 (1995).
23. A. T. Pudzianowski, J. Phys. Chem. 100, 4781 (1996).
24. T. Schmeltz, P. Rosmus, and M. H. Alexander, J. Phys. Chem. 98, 1073 (1994).
25. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (van Nostrand Reinhold, New York, 1979).
26. J. M. L. Martin, J. El-Yazal, and J.-P. François, Mol. Phys. 86, 1437 (1995).