Towards a converged barrier height for the entrance channel transition state of the N(2D) + CH4 reaction and its implication for the chemistry in Titan's atmosphere

Chemical Physics Letters

Volumn 515, Issue 1-3, 2011, Pages 13-18

  Ouk, Chanda Malis ^a,b   Zvereva Loëte, Natalia ^a   Bussery Honvault, Béatrice ^a,b  

^a LABORATOIRE INTERDISCIPLINAIRE CARNOT DE BOURGOGNE   (France)

^b UNIVERSITÉ DE FRANCHE COMTÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BARRIER HEIGHTS; CASSINI-HUYGENS MISSION; CHANNEL TRANSITION; DAVIDSON; EXPERIMENTAL VALUES; KEY REACTIONS; MULTI STATE; MULTIREFERENCE CONFIGURATION; POTENTIAL BARRIERS; SIZE-CONSISTENCY ERRORS; TITAN'S ATMOSPHERE; TRANSITION STATE;

CALCULATIONS; CYANIDES; VEHICULAR TUNNELS;

ATMOSPHERIC CHEMISTRY;

EID: 80053897392     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.09.021     Document Type: Article

References (17)

1. Ch.K. MacKay, J.B. Pollak, and R. Kourtin ICARUS 80 1989 23
2. H.B. Niemann Nature 438 2005 779
3. A. Coustenis Icarus 207 2010 461
4. A. Coustenis, and F.W. Taylor Titan: Exploring an Earthlike World 2008 World scientific Publishing Corp., Pte Ltd. Singapour
5. H. Umemoto, Y. Kimura, and T. Asai Chem. Phys. Lett. 264 1997 215
6. N. Balucani, D. Skouteris, and M. Rosi J. Phys. Chem. A 113 2009 11138
7. Y. Kurosaki, T. Takayanagi, K. Sato, and S. Tsunashima J. Phys. Chem. A 102 1998 254
8. T. Takayanagi, Y. Kurosaki, and K. Yokoyama Int. J. Quantum Chem. 79 2000 190
9. S.R. Langhoff, and E.R. Davidson Int. J. Quantum Chem. 8 1974 61
10. J.A. Pople, R. Seeger, and R. Krishnan Int. J. Quantum Chem. Symp. 11 1977 149
11. R.J. Gdanitz, and R. Ahlrichs Chem. Phys. Lett. 143 1988 413
12. P.G. Szalay, and R.J. Bartlett Chem. Phys. Lett. 214 1993 481
13. T.H. Dunning Jr J. Chem. Phys. 90 1989 1007
14. R.A. Kendall, T.H. Dunning Jr., and R.J. Harrison J. Chem. Phys 96 1992 6769
15. T.H. Dunning Jr. J. Phys. Chem. A 104 2000 9062
16. H.-J. Werner, P.J. Knowles, F.R. Manby, M. Schütz, et al., MOLPRO, version 2010.1, a package of ab initio programs.
17. T. Takayanagi, and Y. Kurosaki J. Mol. Struct. (THEOCHEM) 492 1999 151