Isotope effects in N2O photolysis from first principles

Atmospheric Chemistry and Physics

Volumn 11, Issue 17, 2011, Pages 8965-8975

  Schmidt, J A ^a   Johnson, M S ^a   Schinke, R ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ACCURACY ASSESSMENT; EXPERIMENTAL STUDY; ISOTOPIC ANALYSIS; ISOTOPIC FRACTIONATION; NITROUS OXIDE; OXYGEN ISOTOPE; PHOTOLYSIS; POTENTIAL ENERGY; TRACE GAS; WAVE PROPAGATION;

EID: 80052399342     PISSN: 16807316     EISSN: 16807324     Source Type: Journal    
DOI: 10.5194/acp-11-8965-2011     Document Type: Article

References (54)

1. Assonov, S. S. and Brenninkmeijer, C. A. M.: Reporting small A O values: existing definitions and concepts, Rapid Commun. Mass Spectrom., 19, 627-636, doi:10.1002/rcm.1833, 2005. (Pubitemid 40332758)
2. Chen, W.-C, Prakash, M. K., and Marcus, R. A.: Isotopomer fractionation in the UV photolysis of N2O: 2. Further comparison of theory and experiment, J. Geophys. Res., 113, D05309, doi:10.1029/2007J D009180, 2008.
3. Chen, W.-C, Nanbu, S., and Marcus, R. A.: Isotopomer Fractionation in the UV Photolysis of N2O: 3. 3D Ab Initio Surfaces and Anharmonic Effects, J. Phys. Chem. A, 114, 9700-9708, doi:10.1021/jp101691r, 2010.
4. Cliff, S. S. and Thiemens, M. H.: The O/O and O/O Ratios in Atmospheric Nitrous Oxide: A Mass-Independent Anomaly, Science, 278, 1774-1776, doi:10.1126/science.278.5344.1774, 1997. (Pubitemid 27527638)
5. Daud, M. N., Balint-Kurti, G. G., and Brown, A.: Ab initio potential energy surfaces, total absorption cross sections, and prod-uct quantum state distributions for the low-lying electronic states of N2O, J. Chem. Phys.,122,054305,doi:10.1063/1.1830436, 2005. (Pubitemid 41047540)
6. Dunning Jr., T. H.: Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen, J. Chem. Phys., 90, 1007-1023, doi:10.1063/1.456153, 1989.
7. Forster, P., Ramaswamy, V., Artaxo, P., Berntsen, T., Betts, R., Fa-hey, D. W., Haywood, J., Lean, J., Lowe, D. C, Myhre, G., Nganga, J., Prinn, R., Raga, G., Schulz, M., and Van Dorland, R.: Climate Change 2007: The Physical Science Basis. Contribution of Working Group I to the Fourth Assessment Report of the Intergovernmental Panel on Climate Change, Cambridge University Press, 2007.
8. Hopper, D. G.: Ab initio multiple root optimization MCSCF study of the Coov/Cs excitation spectra and potential energy surfaces of N2O, J. Chem. Phys., 80, 4290-4316, doi:10.1063/1.447260, 1984.
9. Johnson, M. S., Billing, G. D., Gruodis, A., and Janssen, M. H. M.: Photolysis of Nitrous Oxide Isotopomers Studied by Time-Dependent Hermite Propagation, J. Phys. Chem. A, 105, 8672-8680, doi:10.1021/jp011449x, 2001. (Pubitemid 35378347)
10. Johnston, J. C, Cliff, S. S., and Thiemens, M. H.: Measurement of multioxygen isotopic (δ O and δ O) fractionation factors in the stratospheric sink reactions of nitrous oxide, J. Geophys. Res., 100, 16801-16804, doi:10.1029/95JD01646, 1995.
11. Kaiser, J. and Rockmann, T.: Absence of isotope exchange in the reaction of N2O + O( D) and the global A O budget of nitrous oxide, Geophys. Res. Lett., 32, L15808, doi:10.1029/2005GL023199,2005. (Pubitemid 41398762)
12. Kaiser, J., Rockmann, T., and Brenninkmeijer, C. A. M.: Temperature dependence of isotope fractionation in N2O photolysis, Phys. Chem. Chem. Phys., 4, 4420-4430, doi:10.1039/B204837J, 2002.
13. Kaiser, J., Rockmann, T., Brenninkmeijer, C. A. M., and Crutzen, P. J.: Wavelength dependence of isotope fractionation in N2O photolysis, Atmos. Chem. Phys., 3, 303-313, doi:10.5194/acp-3-303-2003,2003.
14. Kaiser, J., Rockmann, T., and Brenninkmeijer, C. A. M.: Contribution of mass dependent fractionation to the oxygen isotope anomaly of atmospheric nitrous oxide, J. Geophys. Res., 109, D03305, doi:10.1029/2003JD004088,2004.
15. Kawamata, H., , Kohguchi, H., Nishide, T., and Suzuki, T.: Pho-todissociation of nitrous oxide starting from excited bending levels, J. Chem. Phys., 125, 133312, doi:10.1063/1.2264362, 2006. (Pubitemid 44522349)
16. Kim, K.-R. and Craig, H.: Nitrogen-15 and Oxygen-18 Characteristics of Nitrous Oxide: A Global Perspective, Science, 262, 1855-1857, doi:10.1126/science.262.5141.1855, 1993.
17. Knowles, P. J. and Werner, H.-J.: An efficient second-order MC SCF method for long configuration expansions, Chem. Phys. Lett., 115, 259-267, doi:10.1016/0009-2614(85)80025-7, 1985.
18. Knowles, P. J. and Werner, H.-J.: An efficient method for the evaluation of coupling coefficients in configuration interaction calculations, Chem. Phys. Lett., 145, 514-522, doi:10.1016/0009-2614(88)87412-8, 1988.
19. Kosloff, D. and Kosloff, R.: A Fourier method solution for the time dependent Schrodinger equation as a tool in molecular dynamics, J. Comp. Phys., 52, 35-53, doi:10.1016/0021-9991(83)90015-3, 1983.
20. Kosloff, R. and Tal-Ezer, H.: A direct relaxation method for calculating eigenfunctions and eigenvalues of the Schrödinger equation on a grid, Chem. Phys. Lett., 127, 223-230, doi:10.1016/0009-2614(86)80262-7, 1986.
21. Langhoff, S. R. and Davidson, E. R.: Configuration interaction calculations on the nitrogen molecule, J. Quantum Chem., 8, 61-72, doi:10.1002/qua.560080106, 1974.
22. Łapiński, A., Spanget-Larsen, J., Waluk, J., and Radziszewski, J. G.: Vibrations of nitrous oxide: Matrix isolation Fourier transform infrared spectroscopy of twelve N2O isotopomers, J. Chem. Phys., 115, 1757-1764, doi:10.1063/1.1383031, 2001. (Pubitemid 32715522)
23. Le Quéré, F. and Leforestier, C.: Quantum exact three-dimensional study of the photodissociation of the ozone molecule, J. Chem. Phys., 92, 247-253, doi:10.1063/1.458471, 1990.
24. Liang, M.-C. and Yung, Y. L.: Sources of the oxygen isotopic anomaly in atmospheric N2O, J. Geophys. Res., 112, D13307, doi:10.1029/2006JD007876, 2007. (Pubitemid 47408392)
25. Liang, M.-C., Blake, G. A., and Yung, Y. L.: A semianalytic model for photoinduced isotopic fractionation in simple molecules, J. Geophys. Res., 109, D10308, doi:10.1029/2004JD004539, 2004. (Pubitemid 39102696)
26. McLinden, C. A., McConnell, J. C., Griffioen, E., and McElroy, C. T.: A vector radiative-transfer model for the Odin/OSIRIS project, Can. J. Phys., 80, 375-393, doi:10.1139/p01-156, 2002.
27. McLinden, C. A., Prather, M. J., and Johnson, M. S.: Global modeling of the isotopic analogues of N2O: Stratospheric distributions, budgets, and the 17O-18O mass-independent anomaly, J. Geophys. Res., 108, 4233, doi:10.1029/2002JD002560, 2003.
28. Moore, H.: Isotopic measurement of atmospheric nitrogen compounds, Tellus, 26, 169-174, doi:10.1111/j.2153-3490.1974.tb01963.x, 1974.
29. Nanbu, S. and Johnson, M. S.: Analysis of the Ultraviolet Absorption Cross Sections of Six Isotopically Substituted Nitrous Oxide Species Using 3D Wave Packet Propagation, J. Phys. Chem. A, 108, 8905-8913, doi:10.1021/ jp048853r, 2004.
30. Prakash, M. K., Weibel, J. D., and Marcus, R. A.: Iso-topomer fractionation in the UV photolysis of N2O: Comparison of theory and experiment, J. Geophys. Res., 110, D21315, doi:10.1029/2005JD006127, 2005. (Pubitemid 41825050)
31. Prather, M., Ehhalt, D., Dentener, F., Derwent, R., Dlugokencky, E., Holland, E., Isaksen, I., Katima, J., Kirchhoff, V., Matson, P., Midgley, P., and Wang, M.: Climate Change 2001: The Scientific Basis, Contribution of Working Group I to the Third Assessment Report of the Intergovernmental Panel on Climate Change, Cambridge University Press, 2001.
32. Rahn, T. and Wahlen, M.: Stable Isotope Enrichment in Stratospheric Nitrous Oxide, Science, 278, 1776-1778, doi:10.1126/science.278.5344.1776, 1997. (Pubitemid 27527639)
33. Ravishankara, A. R., Daniel, J. S., and Portmann, R. W.: Nitrous Oxide (N2O): The Dominant Ozone-Depleting Substance Emitted in the 21st Century, Science, 326, 123-125, doi:10.1126/science.1176985, 2009.
34. Röckmann, T., Brenninkmeijer, C. A. M., Wollenhaupt, M., Crow-ley, J. N., and Crutzen, P. J.: Measurement of the isotopic frac-tionation of 15N14N16O, 14N15N16O and 14N14N18O in the UV photolysis of nitrous oxide, Geophys. Res. Lett., 27, 1399-1402, doi:10.1029/1999GL011135, 2000. (Pubitemid 32040589)
35. Röckmann, T., Kaiser, J., Brenninkmeijer, C. A. M., Crowley, J. N., Borchers, R., Brand, W. A., and Crutzen, P. J.: Isotopic enrichment of nitrous oxide (15N14N16O, 14N15N16O, 14N14N18O) in the stratosphere and in the laboratory, J. Geophys. Res., 106, 10403-10410, doi:10.1029/2000JD900822, 2001a. (Pubitemid 33719208)
36. Röckmann, T., Kaiser, J., Crowley, J. N., Brenninkmeijer, C. A. M., and Crutzen, P. J.: The origin of the anomalous or mass independent oxygen isotope fractionation in tropospheric N2O, Geophys. Res. Lett., 28, 503-506, doi:10.1029/2000GL012295, 2001b.
37. Rontu Carlon, N., Papanastasiou, D. K., Fleming, E. L., Jackman, C. H., Newman, P. A., and Burkholder, J. B.: UV absorption cross sections of nitrous oxide (N2O) and carbon tetrachloride (CCl4) between 210 and 350 K and the atmospheric implications, Atmos. Chem. Phys., 10, 6137-6149, doi:10.5194/acp-10-6137-2010, 2010.
38. Schinke, R.: Photodissociation Dynamics, Cambridge University Press, 1993.
39. Schinke, R.: Photodissociation of N2O: Potential energy surfaces and absorption spectrum, J. Chem. Phys., 134, 064313, doi:10.1063/1.3553377, 2011a.
40. Schinke, R.: Photodissociation of N2O: Temperature dependence, Chem. Phys., In Press, Corrected Proof, doi:10.1016/j.chemphys.2011.06.003, 2011b.
41. Schinke, R., Suarez, J., and Farantos, S. C.: Communication: Pho-todissociation of N2O-Frustrated NN bond breaking causes diffuse vibrational structures, J. Chem. Phys., 133, 091103, doi:10.1063/1.3479391, 2010.
42. Schmidt, B. and Lorenz, U.: WavePacket 4.6: A program package for quantum-mechanical wavepacket propagation and time-dependent spectroscopy, available via http://wavepacket. sourceforge.net, 2009.
43. Schmidt, J. A., Johnson, M. S., Lorenz, U., McBane, G. C., and Schinke, R.: Photodissociation of N2O: Energy partitioning, J. Chem. Phys., 135, 024311, doi:10.1063/1.3602324, 2011.
44. Selwyn, G. S. and Johnston, H. S.: Ultraviolet absorption spectrum of nitrous oxide as a function of temperature and isotopic substitution, J. Chem. Phys., 74, 3791-3803, doi:10.1063/1.441608, 1981.
45. Simonaitis, R., Greenberg, R. I., and Heicklen, J.: The photolysis of N2O at 2139 A? and 1849 A , Int. J. Chem. Kinet., 4, 497-512, doi:10.1002/kin. 550040504, 1972.
46. Tal-Ezer, H. and Kosloff, R.: An accurate and efficient scheme for propagating the time dependent Schrödinger equation, J. Chem. Phys., 81, 3967-3971, doi:10.1063/1.448136, 1984.
47. Toyoda, S., Yoshida, N., Urabe, T., Aoki, S., Nakazawa, T., Sugawara, S., and Honda, H.: Fractionation of N2O iso-topomers in the stratosphere, J. Geophys. Res., 106, 7515-7522, doi:10.1029/2000JD900680, 2001.
48. Turatti, F., Griffith, D. W. T., Wilson, S. R., Esler, M. B., Rahn, T., Zhang, H., and Blake, G. A.: Positionally dependent 15N fractionation factors in the UV photolysis of N2O determined by high resolution FTIR spectroscopy, Geophys. Res. Lett., 27, 2489-2492, doi:10.1029/2000GL011371, 2000. (Pubitemid 32040306)
49. von Hessberg, P., Kaiser, J., Enghoff, M. B., McLinden, C. A., Sorensen, S. L., Röckmann, T., and Johnson, M. S.: Ultra-violet absorption cross sections of isotopically substituted nitrous oxide species: 14N14NO, 15N14NO, 14N15NO and 15N15NO, At-mos. Chem. Phys., 4, 1237-1253, doi:10.5194/acp-4-1237- 2004, 2004. (Pubitemid 39316217)
50. Werner, H.-J. and Knowles, P. J.: A second order multiconfiguration SCF procedure with optimum convergence, J. Chem. Phys., 82, 5053-5063, doi:10.1063/1.448627, 1985.
51. Werner, H.-J. and Knowles, P. J.: An efficient internally contracted multiconfiguration-reference configuration interaction method, J. Chem. Phys., 89, 5803-5814, doi:10.1063/1.455556, 1988.
52. Yoshida, N. and Toyoda, S.: Constraining the atmospheric N2O budget from intramolecular site preference in N2O isotopomers, Nature, 405, 330-334, doi:10.1038/35012558, 2000. (Pubitemid 30337062)
53. Yung, Y. L. and Miller, C. E.: Isotopic Fractionation of Stratospheric Nitrous Oxide, Science, 278, 1778-1780, doi:10.1126/science.278.5344.1778, 1997. (Pubitemid 27527640)
54. Zhang, H., Wennberg, P. O., Wu, V. H., and Blake, G. A.: Fractionation of 14N15N16O and 15N14N16O during photolysis at 213 nm, Geophys. Res. Lett., 27, 2481-2484, doi:10.1029/1999GL011236, 2000. (Pubitemid 32040305)