Theoretical study of the N2⋯CO+ coupling system using density functional theory

Journal of Molecular Structure: THEOCHEM

Volumn 631, Issue , 2003, Pages 1-11

  Lia, Ping ^a   Bu, Yuxiang ^a,b  

^a SHANDONG UNIVERSITY   (China)

^b QUFU NORMAL UNIVERSITY   (China)

Author keywords

Density functional theory; Interaction energy; N2 CO+ system

Indexed keywords

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CHEMICAL BOND; COMPLEX FORMATION; COUPLING FACTOR; MOLECULAR INTERACTION; THEORY; THERMODYNAMICS;

EID: 0041766153     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00211-2     Document Type: Article

References (31)

1. C.E. Hamilton, V.M. Bierbaum, S.R. Leone, J. Chem. Phys. 83 (1985) 601.
2. E.E. Ferguson, N.G. Adams, D. Smith, Chem. Phys. Lett. 128 (1986) 84.
3. J. Glosík, G. Bánó, E.E. Ferguson, W. Lindinger, Int. J. Mass Spectrom. 176 (1998) 177.
4. J. Baker, A.D. Buckingham, J. Chem. Soc., Faraday Trans. 283 (1987) 1609.
5. M. Hochlaf, C. Léonard, E.E. Ferguson, P. Rosmus, E.-A. Reinsch, S. Carter, N.C. Handy, J. Chem. Phys. 111 (1999) 4948.
6. P. Li, Y. Bu, Chin. J. Chem. Phys. 15 (2002) 412.
7. S.F. Boys, F. Bernardi, Mol. Phys. 19 (1970) 553.
8. J.H. Jensen, M.S. Gordon, J. Am. Chem. Soc. 113 (1991) 7917.
9. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
10. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
11. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
12. Y. Bu, Chem. Phys. Lett. 338 (2001) 142.
13. Y. Bu, Chem. Phys. 273 (2001) 103.
14. Y. Bu, D. Chan, X. Song, J. Mol. Struct. THEOCHEM 541 (2001) 89.
15. Y. Bu, Chem. Phys. Lett. 322 (2000) 503.
16. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007.
17. R.A. Kendall, T.H. Dunning Jr., R.J. Harrison, J. Chem. Phys. 96 (1992) 6796.
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98 (Version A.3), Gaussian, Inc., Pittsburgh, PA, 1998.
19. B.S. Jursic, J. Mol. Struct. THEOCHEM 452 (1998) 203.
20. K.P. Huber, G. Herzberg, Constants of Diatomic Molecules in Molecular Spectra and Molecular Structure IV, Litton Educational Publishing Inc., 1979.
21. D.W. Turner, C. Baker, C.R. Brundle, Molecular Photoelectron Spectroscopy, Interscience, New York, 1970.
22. M. Evans, C.Y. Ng, J. Chem. Phys. 111 (1999) 8879.
23. A.A. Korkin, A. Balkova, R.J. Bartlett, R.J. Boyd, P.V.R. Schleyer, J. Phys. Chem. 100 (1996) 5702.
24. J. Mähnert, H. Baumgärtel, K.-M. Weitzel, J. Chem. Phys. 103 (1995) 7016.
25. J. Glosik, V. Skalsky, C. Praxmarer, D. Smith, W. Freysinger, W. Lindinger, J. Chem. Phys. 101 (1994) 3792.
26. W. Lu, P. Tosi, D. Bassi, J. Chem. Phys. 111 (1999) 8852.
27. B.S. Jursic, J. Mol. Struct. THEOCHEM 540 (2001) 101.
28. D. Smith, N.G. Adams, T.M. Miller, J. Chem. Phys. 69 (1978) 308.
29. G.P. Smith, L.C. Lee, J. Chem. Phys. 69 (1978) 5393.
30. E. Herbst, J. Chem. Phys. 70 (1979) 2202.
31. S.C. de Castro, H.F. Schaefer III, R.M. Pitzer, J. Chem. Phys. 74 (1981) 550.