Quantum chemical studies of hydrate formation of H2so 4 and HSO4-

Boreal Environment Research

Volumn 12, Issue 3, 2007, Pages 431-453

  Kurtén, Theo ^a   Noppel, Madis ^b   Vehkamäki, Hanna ^a   Salonen, Martta ^a   Kulmala, Markku ^a  

^a UNIVERSITY OF HELSINKI   (Finland)

^b UNIVERSITY OF TARTU   (Estonia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34547312100     PISSN: 12396095     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (50)

1. Al Natsheh A., Nadykto A.B., Mikkelsen K.V., Yu F. & Ruuskanen J. 2004. Sulfuric acid and sulfuric acid hydrates in the gas phase: a DFT investigation. J. Phys. Chem. A 108: 8914-8929.
2. Anttila T., Vehkamäki H., Napaeri I. & Kulmala M. 2005. Effect of ammonium bisulphate formation on atmospheric water-sulphuric acid-ammonia nucleation. Boreal Env. Res. 10:511-523.
3. Ayers G.P., Gillett R.W. & Gras J.L. 1980. On the vapor pressure of sulfuric acid. Geophys. Res. Lett. 7: 433-436.
4. 4 using density functional theory. J. Phys. Chem. A 102: 6533-6539.
5. Barone V. 2004. Vibrational zero-point energies and functions beyond the harmonic approximation. J. Chem. Phys. 120: 3059-3065.
6. Barone V. 2005. Anharmonic vibrational properties by a fully automated second-order perturbative approach. J. Chem. Phys. 122, 014108.
7. Bernd T., Böge O., Stratmann F., Heintzenberg J. & Kulmala M. 2005. Rapid formation of new sulfuric acid particles at near-atmospheric conditions. Science 307: 698-700.
8. Blades A.T., Klassen J.S. & Kebarle P. 1995. Free energies of hydration in the gas phase of anions of some oxo acids of C, N, S, P, Cl and I. J. Am. Chem. Soc. 117: 10563-10571.
9. Boys S.F. & Bernardi F. 1970. The calculation of small molecular interactions by the differences of separate total energies. Mol. Phys. 19: 553.
10. 2O: formation of condensed phase molecular sulfuric acid hydrates. J. Am. Chem. Soc. 125:1994-2003.
11. Couling S.B., Fletcher J., Horn A.B., Newnham D.A., McPheat R.A. & Williams R.G. 2003b. First detection of molecular hydrate complexes in sulfuric acid aerosols. Phys. Chem. Chem. Phys. 5:4108-4113.
12. Curtiss L.A., Raghavachari K., Trucks G.W. & Pople J.A. 1991. Gaussian-2 theory for molecular energies of first-and second-row compounds. J. Chem. Phys. 94: 7221-7230.
13. Ding C.-G., Laasonen K. & Laaksonen A. 2003a. Two sulfuric acids in small water clusters. J. Phys. Chem. A 107: 8648-8658.
14. Ding C.-G., Taskila T., Laasonen K. & Laaksonen A. 2003b. Reliable potential for small sulfuric acid-water clusters. Chem. Phys. 287: 7-19.
15. Dunning T.H.Jr. 1989. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 90:1007-1023.
16. Dunning T.H.Jr., Peterson K.A. & Wang A.K. 2001. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited. J. Chem. Phys. 114:9244-9253.
17. Feller A.D. 1992. Application of systematic sequences of wave functions to the water dimer. J. Chem. Phys. 96: 6104-6114.
18. Foresman J.B. & Frisch Æ.. 1996. Exploring chemistry with electronic structure methods, 2nd ed. Gaussian, Inc., Wallingford CT.
19. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A.Jr., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C. & Pople J.A. 2004. Gaussian 03, revision C.02. Gaussian, Inc., Wallingford CT.
20. 2O. 2. Measurements and ab initio structures of negative ions. J. Phys. Chem. A 107: 9812-9824.
21. 4. J. Phys. Chem. A 104: 1715-1719.
22. Helgaker T., Klopper W., Koch H. & Noga J. 1997. Basisset convergence of correlated calculations on water. J. Chem. Phys. 106: 9639-9646.
23. 4 and its implications for the formation of new atmospheric particles. J. Phys. Chem A. 103:2801-2811.
24. Kulmala M., Pirjola L. & Mäkelä J. M. 2000 Stable sulphate clusters as a source of new atmospheric particles. Nature 404: 66-69.
25. Kulmala M. 2003 How particles nucleate and grow. Science 302: 1000-1001.
26. Kulmala M., Vehkamäki H., Petäjä T., Dal Maso M., Lauri A., Kerminen V.-M., Birmili W. & McMurry P.H. 2004. Formation and growth rates of ultrafine atmospheric particles: a review of observations. J. Aerosol Sci. 35: 143-176.
27. Kulmala M., Lehtinen K.E.J. & Laaksonen A. 2006. Cluster activation theory as an explanation of the linear dependence between formation rate of 3 nm particles and sulphuric acid concentration. Atmos. Chem. Phys. 6: 787-793.
28. Kurtén T., Sundberg M., Vehkamäki H., Noppel M., Blomqvist J. & Kulmala M. 2006. An ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium Hydrogensulfate. J. Phys. Chem. A 110: 7178-7188.
29. Krishnan R. & Pople J.A. 1978. Approximate fourth-order perturbation theory of the electron correlation energy. Int. J. Quant. Chem. 14: 91-100.
30. Laakso L., Gagné S., Petäjä T., Hirsikko A., Aalto P.P., Kulmala M. & Kerminen V.-M. 2006. Detecting charging state of ultra-fine particles: instrumental development and ambient measurements. Atmos. Chem. Phys. Discuss. 6: 6401-6429.
31. Lee S.-H., Reeves J.M., Wilson J.C., Hunton D.E., Viggiano A.A., Miller T.M., Ballenthin J.O. & Lait L.R. 2003. Particle formation by ion nucleation in the upper troposphere and lower stratosphere. Science 301: 1886-1889.
32. Lovejoy E.R., Curtius J. & Froyd K.D. 2004. Atmospheric ion-induced nucleation of sulfuric acid and water. J. Geophys. Res. 109, D08204.
33. 4 vapor pressure of sulfuric acid and ammonium sulfate solutions. J. Geophys. Res. 102: 3725-3735.
34. Møller C. & Plesset M.S. 1934. Note on an approximation treatment for many-electron systems. Phys. Rev. 46: 618-622.
35. Nadykto A.B., AI Natsheh A., Yu F., Mikkelsen K.V. & Ruuskanen J. 2006. Quantum nature of the sign Preference in Ion-Induced Nucleation. Phys. Rev. Lett. 96, 125701.
36. Noppel M., Vehkamaki H. & Kulmala M. 2002. An improved model for hydrate formation in sulfuric acid-water nucleation. J. Chem. Phys. 116: 218-228.
37. O'Dowd C.D., Jimenez J.L., Bahreini R., Flagan R.C., Seinfeld J.H., Hämeri K., Pirjola L., Kulmala M., Jennings S.G. & Hoffmann T. 2002. Marine aerosol formation from biogenic iodide emissions. Nature 417: 632-636.
38. Portmann S. 2002. MOLEKEL, version 4.3. win32. Centro Svizzero di Calcolo Scientifico (CSCS)/ETHZ, Switzerland.
39. n (n = 1-5) - a molecular orbital study. J. Phys. Chem. A 103: 3535-3547.
40. Schwabe T. & Grimme S. 2006. Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functional including non-local correlation effects. Phys. Chem. Chem. Phys. 8: 4398-4401.
41. Seinfeld J.H. & Pandis S.N. 1998. Atmospheric chemistry and physics: from air pollution to climate change. Wiley & Sons, New York, U.S.A.Truhlar D.G. & Isaacson A.D. 1991. Simple perturbation theory estimates of equilibrium constants from force
42. fields. J. Chem. Phys. 94: 357-359.
43. Viisanen Y., Kulmala M. & Laaksonen A. 1997. Experiments on gas-liquid nucleation of sulfuric acid and water. J. Chem. Phys. 107: 920-926.
44. 2 for B3LYP and B3PW91. J. Phys. Chem. A 107: 6720-6724.
45. Weber R.J., Marti J.J., McMurry P.M., Eisele F.L., Tanner D.J. & Jefferson A. 1996. Measured atmospheric new particle formation rates: implications for nucleation mechanisms. Chemical Engineering Communications 151:53-64.
46. Weber R.J., Marti J.J., McMurry P.H., Eisele F.L., Tanner D.J. & Jefferson A. 1997. Measurements of new particle formation and ultrafine particle growth rates at a clean continental site. Journal of Geophysical Research D 102: 4375-4385.
47. Wilson A.K., van Mourik T. & Dunning T.HJr. 1996. Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon. J. Mol. Struct. 388: 339-349.
48. Wilson A.K. & Dunning T.H.Jr. 2004. The HSO-SOH isomers revisited: the effect of tight d functions. J. Phys. Chem. A 108: 3129-3133.
49. Zhao Y. & Truhlar D.G. 2004. Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions. J. Phys. Chem. A 108: 6908-6918.
50. Zhao Y. & Truhlar D.G. 2005. Benchmark databases for non-bonded interactions and their use to test density functional theory. J. Chem. Theory Comput. 1:415-432.