Thermochemical properties of the hydroxy-formyl radical, HO- .CO, and the formyloxy radical, HC(O)O ., and their role in the reaction .OH+CO→H+CO 2.. Computational G3MP2B3 and CCSD(T)-CBS studies

Journal of Molecular Structure: THEOCHEM

Volumn 713, Issue 1-3, 2005, Pages 227-234

  Fabian, Walter M F ^a   Janoschek, Rudolf ^a  

^a UNIVERSITY OF GRAZ   (Austria)

Author keywords

Ab initio calculations; Formyloxy radical; Hydroxy formyl radical; Reaction paths

Indexed keywords

RADICAL;

ANALYTIC METHOD; ARTICLE; CHEMICAL PROCEDURES; CHEMICAL REACTION; CHEMICAL STRUCTURE; CIS TRANS ISOMERISM; ENTHALPY; MATHEMATICAL MODEL; PHASE TRANSITION; THERMODYNAMICS;

EID: 10644245116     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.08.065     Document Type: Article

References (42)

1. D.L. Baulch, C.J. Cobos, R.A. Cox, C. Esser, P. Franck, T. Just, J.A. Kerr, M.J. Pilling, J. Troe, R.W. Walker, and J. Warnatz J. Phys. Chem. Ref. Data 21 (1992) 411 Suppl. I, ibid. 23 1994 847
2. J. Warnatz W.C. Gardiner Ch. 5 in Combustion Chemistry 1984 Springer Verlag New York
3. I.W.M. Smith, and R. Zellner J. Chem. Soc. Faraday Trans. 69 1973 1617
4. M.I. Lester, B.V. Pond, D.T. Anderson, L.B. Harding, and A. Wagner J. Chem. Phys. 113 2000 9889
5. B. Ruscic, M. Schwartz, and J. Berkowitz J. Chem. Phys. 91 1989 6780
6. E.H. Kim, S.E. Bradforth, D.W. Arnold, R.B. Metz, and D.M. Neumark J. Chem. Phys. 103 1995 7801
7. G.C. Schatz, M.S. Fitzcharles, and L.B. Harding Faraday Discuss Chem. Soc. 84 1987 359
8. M. Aoyagi, and S. Kato J. Chem. Phys. 88 1988 6409
9. K. Kudla, G.C. Schatz, and A. Wagner J. Chem. Phys. 95 1991 1635
10. D.C. Clary, and G.C. Schatz J. Chem. Phys. 99 1993 4578
11. T.V. Duncan, and C.E. Miller J. Chem. Phys. 113 2000 5138
12. D. Feller, D.A. Dixon, and J.S. Francisco J. Phys. Chem. A 107 2003 1604
13. A. Rauk, D. Yu, P. Borowski, and B. Roos Chem. Phys. 197 1995 73
14. A.D. McLean, B.H.I. Lengsfield, J. Pacansky, and Y. Ellinger J. Chem. Phys. 83 1985 3567
15. N.L. Haworth, M.H. Smith, G.B. Bacskay, and J.C. Mackie J. Phys. Chem. A 104 2000 7600
16. J.M. Bowman, K. Christoffel, and G. Weinberg J. Mol. Struct. (THEOCHEM) 71 1999 461 462
17. K.M. Christoffel, and J.M. Bowman J. Phys. Chem. A 103 1999 3020
18. M.B. Huang, B.Z. Chen, and Z.X. Wang J. Phys. Chem. A 106 2002 5490
19. Y. Li, and J.S. Francisco J. Chem. Phys. 113 2000 7963
20. R. Janoschek, and M.J. Rossi Int. J. Chem. Kinet. 34 2002 550
21. R. Janoschek, and J. Kalcher J. Inorg. Gen. Chem. 628 2002 2724
22. R. Janoschek, and W.M.F. Fabian J. Mol. Struct. 661-662 2003 635
23. R. Janoschek, and M.J. Rossi Int. J. Chem. Kinet. 36 2004 1
24. B. Ruscic, J.E. Boggs, A. Burcat, A.G. Csaszar, J. Demaison, R. Janoschek, J.M.L. Martin, M.L. Morton, M.J. Rossi, J.F. Stanton, P.G. Szalay, P.R. Westmoreland, F. Zabel, and T. Berces J. Phys. Chem. Ref. Data 33 2004
25. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
26. A.G. Baboul, L.A. Curtiss, P.C. Redfern, and K. Raghavachari J. Chem. Phys. 110 1999 7650
27. A.D. Becke J. Chem. Phys. 98 1993 5648
28. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
29. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
30. J.M.L. Martin, and G. de Oliveira J. Chem. Phys. 111 1999 1843
31. C.L. Collins, and R.S. Grev J. Chem. Phys. 108 1998 5465
32. M.W. Chase, C.A. Davies, J.R. Downey, D.J. Frurip, R.A. McDonald, and A.N. Syverud JANAF thermochemical tables J. Phys. Chem. Ref. Data 14 Suppl. 1 1985
33. gaussian 03, Revision B.04. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 2003.
34. J.W. Ochterski, G.A. Petersson, and K.B. Wiberg J. Am. Chem. Soc. 117 1995 11299
35. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 106 1997 1063
36. B. Ruscic, and M. Litorja Chem. Phys. Lett. 316 2000 45
37. H. Yu, J.T. Muckerman, and T.J. Sears Chem. Phys. Lett. 349 2001 547
38. B. Ruscic, A.F. Wagner, L.B. Harding, R.L. Asher, D. Feller, D.A. Dixon, K.A. Peterson, Y. Song, X. Qian, C.Y. Ng, J. Liu, W. Chen, and D.W. Schwenke J. Phys. Chem. A 106 2002 2727
39. C.F. Melius, BAC-MP4 Method, Heats of Formation and Free Energies, 1997, http://z.ca.sandia.gov/~melius/
40. M.E. Jacox Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules 1994 American Institute of Physics Woodbury, NY
41. J.P. Senosiain, C.B. Musgrave, and D.M. Golden Int. J. Chem. Kinet. 35 2003 464
42. D.A. Hrovat, and W.T. Borden J. Am. Chem. Soc. 114 1992 5879