High level ab initio and hybrid density functional theory method study of a molecular association between the hydrogen radical and carbon monoxide

Journal of Molecular Structure: THEOCHEM

Volumn 427, Issue 1-3, 1998, Pages 157-164

  Jursic, Branko S ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

Carbon monoxide; Density functional; Molecular associations; Radicals

Indexed keywords

EID: 0040524807     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00208-X     Document Type: Article

References (34)

1. D.K. Bohme, E. Herbst, N. Kaifu, S. Saito, (Eds.), Chemistry and Spectroscopy of Interstellar Molecules, University of Tokyo, Tokyo, 1992.
2. T.J. Miller, D.A. Williams (Eds.), Dust and Chemistry in Astronomy, Institute of Physics, Bristol, 1993.
3. H.Y. Wang, J.A. Eyre, L.M. Dorfman, J. Chem. Phys. 59 (1973) 5199.
4. D.E. Woon, J. Chem. Phys. 105 (1996) 9921.
5. M. Bittererova, H. Lischka, S. Biskupic, Int. J. Quantum Chem. 55 (1995) 261.
6. J.S. Francisco, A.N. Goldstein, I.H. Williams, J. Chem. Phys. 89 (1988) 3044.
7. H.-J. Werner, C. Bauer, P. Rosmus, H.-M. Keller, M. Stumpf, R Schinke, J. Chem. Phys. 102 (1995) 3593.
8. H. Lorenzen-Schmidt, M. Peric, S.D. Peyerimhoff, J. Chem. Phys. 98 (1993) 525.
9. J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory A Tool for Chemistry, Elsevier, Amsterdam, 1995.
10. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
11. J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991.
12. B.S. Jursic, Chem. Phys. Lett. 244 (1995) 263.
13. B.S. Jursic, J. Mol. Struct. (Theochem) 365 (1996) 75.
14. B.G. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100.
15. J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 53.
16. B.S. Jursic, Chem. Phys. Lett. 256 (1996) 603.
17. B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 639.
18. B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637.
19. GAUSSIAN 94, Revision D.4, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. 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, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
20. C.C.J. Roothan, Rev. Mod. Phys. 23 (1951) 69.
21. R. Krishnan, J.A. Pople, Int. J. Quantum Chem. 14 (1978) 91.
22. J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968.
23. L.A. Curtiss, C. Jones, G.W. Trucks, K. Raghavachari, J.A. Pople, J. Chem. Phys. 93 (1990) 2537.
24. L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221.
25. L.A. Curtiss, K. Raghavachari, J.A. Pople, J. Chem. Phys. 98 (1993) 1293.
26. J.A. Montgomery, J.W. Ochterski, G.A. Petersson, J. Chem. Phys. 101 (1994) 5900.
27. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
28. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37 (1988) 785.
29. J.P. Perdew, Phys. Rev. B, 33 (1986) 8822.
30. J.P. Perdew, Y. Wang, Phys. Rev. B, 45 (1992) 13244.
31. M.J. Frisch, Æ. Frisch, J.B. Foresman, GAUSSIAN 94 User's Reference, 2nd edn., Gaussian, Inc., Pittsburgh, PA, 1996.
32. B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
33. K.P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants for Diatomic Molecules, van Nostrand Reinhold, New York, 1979.
34. G. Herzberg, Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, Krieger, Malabar, 1991.