Accurate ab-initio-based single-sheeted DMBE potential-energy surface for ground-state N 2O

Journal of Physical Chemistry A

Volumn 116, Issue 18, 2012, Pages 4646-4656

  Li, Jing ^a   Varandas, António J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BASIS SETS; BASIS-SET LIMITS; CONFIGURATION INTERACTIONS; DYNAMICAL CORRELATIONS; ELECTRONIC GROUND STATE; EXPERIMENTAL DATA; MULTI REFERENCE CONFIGURATION INTERACTIONS; NEW FORMS; POTENTIAL FUNCTION; TOPOGRAPHICAL FEATURES;

PHYSICAL CHEMISTRY; PHYSICS;

GROUND STATE;

EID: 84861028710     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp302173h     Document Type: Article

References (51)

1. Ravishankara, A. R.; Daniel, J. S.; Portmann, R. W. Science 2009, 326, 123
2. Remsen, L. G.; Pagel, M. A.; McCormick, C. I.; Fiamengo, S. A.; Sexton, G.; Neuwelt, E. A. Anesth. Analg. (N.Y.) 1999, 88, 559
3. Alm, J.; Saarnio, S.; Nykanen, H.; Silvola, J.; Martikainen, P. J. Biogeochemistry 1999, 44, 163
4. Rahn, T.; Zhang, H.; Wahlen, M.; Blake, G. A. Res. Lett. 1998, 25, 1189
5. Chakraborty, D.; Lin, M. C. J. Phys. Chem. A 1999, 103, 601
6. Maki, A. G.; Wells, J. S.; Vanek, M. D. J. Mol. Spectrosc. 1989, 138, 84
7. Teffo, J.-L.; Chendin, A. J. Mol. Spectrosc. 1989, 135, 389
8. Hishikawa, A.; Iwamae, A.; Hoshina, K.; Kono, M.; Yamanouchi, K. Res. Chem. Intermed. 1998, 24, 765
9. Brown, A.; Jimeno, P.; Balint-Kurti, G. G. J. Phys. Chem. A 1999, 103, 11089
10. Johnson, M. S.; Billing, G. D.; Gruodis, A.; Janssen, M. H. M. J. Phys. Chem. A 2001, 105, 8672
11. Nakamura, H.; Kato, S. J. Chem. Phys. 1999, 110, 9937
12. Varandas, A. J. C. Adv. Chem. Phys. 1988, 74, 255
13. Varandas, A. J. C. In Lecture Notes in Chemistry; Laganá; Riganelli, A., Ed.; Springer: Berlin, 2000; Vol. 75, pp 33.
14. Varandas, A. J. C. Conical Intersections: Electronic Structure, Spectroscopy and Dynamics; Advanced Series in Physical Chemistry; World Scientific Publishing: Singapore, 2004; Chapter 5, p 91.
15. González, M.; Valero, R.; Sayós, R. J. Chem. Phys. 2000, 113, 10983
16. Daud, M. N.; Balint-Kurti, G. G.; Brown, A. J. Chem. Phys. 2005, 122, 054305
17. Nanbu, S.; Johnson, M. S. J. Phys. Chem. A 2004, 108, 8905
18. Schinke, R. J. Chem. Phys. 2011, 134, 064313
19. Defazio, P.; Gamallo, P.; Petrongolo, C. J. Chem. Phys. 2012, 136, 054308
20. Werner, H. J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803
21. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259
22. Marchetti, O.; Werner, H.-J. Phys. Chem. Chem. Phys. 2008, 10, 3400
23. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
24. Varandas, A. J. C. J. Chem. Phys. 1989, 90, 4379
25. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M.; MOLPRO, version 2010.1, a package of ab initio programs; University College Cardiff: Cardiff, UK, 2010.
26. Murrell, J. N.; Carter, S. J. Phys. Chem. 1984, 88, 4887
27. Varandas, A. J. C.; Poveda, L. A. Theor. Chem. Acc. 2006, 116, 404
28. Varandas, A. J. C. J. Chem. Phys. 1996, 105, 3524
29. Varandas, A. J. C.; Silva, J. D. J. Chem. Soc., Faraday Trans. 1992, 88, 941
30. Varandas, A. J. C. Mol. Phys. 1987, 60, 527
31. Huber, K. P.;; Herzberg, G. Molecular Spectra and Molecular Structure Constants of Diatomic Molecules; van Nostrand Reinhold: New York, 1979.
32. Lodders, K. J. Phys. Chem. Ref. Data. 2004, 33, 357
33. Brown, F. B.; Truhlar, D. G. Chem. Phys. Lett. 1985, 117, 307
34. Varandas, A. J. C. Chem. Phys. Lett. 1992, 194, 333
35. Martnez-Núñez, E.; Varandas, A. J. C. J. Phys. Chem. A 2001, 105, 5923
36. Rodrigues, S. P. J; Sabn, J. A.; Varandas, A. J. C. J. Phys. Chem. A 2002, 106, 556
37. Varandas, A. J. C.; Rodrigues, S. P. J J. Phys. Chem A 006, 110, 485
38. Varandas, A. J. C.; Rodrigues, S. P. J J. Phy. Chem. A 2007, 111, 4869
39. Varandas, A. J. C. J. Mol. Struct. (THEOCHEM) 1988, 166, 59
40. Varandas, A. J. C.; Brandão, J.; Quintales, L. A. M. J. Phys. Chem. 1988, 92, 3723
41. Varandas, A. J. C.; C., A. A. C. Pais, Mol. Phys. 1988, 65, 843
42. Varandas, A. J. C.; Rodrigues, S. P. J J. Chem. Phys. 1997, 106, 9647
43. Rodrigues, S. P. J; Varandas, A. J. C. Phys. Chem. Chem. Phys. 2000, 2, 435
44. Varandas, A. J. C. In Conferencias Plenarias de la XXIII Reunión Bienal de Qumica; Feliciano, A. S.; Grande, M.; Casado, J., Eds.; Universidad de Salamanca: Salamanca, 1991; p 321.
45. Martínez-Nuñez, E.; Varandas, A. J. C. J. Phys. Chem. 2001, 105, 5923
46. Peyerimhoff, S. D.; Buenker, R. J. J. Chem. Phys. 1968, 49, 2473
47. Wang, F.; Harcourt, R. D. J. Phys. Chem. A 2000, 104, 1304
48. Warneck, P. Chemistry of the Natural Atmosphere; Academic: San Diego, 1998.
49. Varandas, A. J. C. Chem. Phys. Lett. 1987, 138, 455
50. Huber, K. P.;; Herzberg, G. Molecular Spectra and Molecular Structure. IV Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
51. Bashkin, S.;; Stoner, J. O., Jr. Atomic Energy Levels and Grotrian Diagrams; North-Holland: Amsterdam, 1975.