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Volumn 214, Issue 1, 2011, Pages 228-235

Quantum chemical calculation on the potential energy surface of H2CO3 and its implication for martian chemistry

Author keywords

Mars

Indexed keywords


EID: 79959553661     PISSN: 00191035     EISSN: 10902643     Source Type: Journal    
DOI: 10.1016/j.icarus.2011.05.009     Document Type: Article
Times cited : (10)

References (56)
  • 2
    • 33846611435 scopus 로고    scopus 로고
    • Methane and related trace species on Mars: Origin, loss, implications for life, and habitability
    • Atreya S.K., Mahaffy P.R., Wong A.S. Methane and related trace species on Mars: Origin, loss, implications for life, and habitability. Planet and Space Sci. 2007, 55:358-369.
    • (2007) Planet and Space Sci. , vol.55 , pp. 358-369
    • Atreya, S.K.1    Mahaffy, P.R.2    Wong, A.S.3
  • 3
    • 34250817103 scopus 로고
    • A new mixing of hartree-fock and local density-functional theories
    • Becke A.D. A new mixing of hartree-fock and local density-functional theories. J. Chem. Phys. 1993, 98:1372-1377.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 5
    • 0000626886 scopus 로고    scopus 로고
    • NIST-JANAF themochemical tables, fourth ed
    • Chase M.W. NIST-JANAF themochemical tables, fourth ed. J. Phys. Chem. Ref. Data, Monogr. 1998, 9:1-1951.
    • (1998) J. Phys. Chem. Ref. Data, Monogr. , vol.9 , pp. 1-1951
    • Chase, M.W.1
  • 7
    • 77649235296 scopus 로고    scopus 로고
    • Carbon dioxide on the satellites of Saturn: Results from the Cassini VIMS investigation and revisions to the VIMS wavelength scale
    • Cruikshank D.P., et al. Carbon dioxide on the satellites of Saturn: Results from the Cassini VIMS investigation and revisions to the VIMS wavelength scale. Icarus 2010, 206:561-572.
    • (2010) Icarus , vol.206 , pp. 561-572
    • Cruikshank, D.P.1
  • 9
    • 79959553347 scopus 로고    scopus 로고
    • GAUSSIAN 09, Revision A.02. Gaussian, Inc., Wallingford, CT.
    • Frisch, M.J. et al., 2009. GAUSSIAN 09, Revision A.02. Gaussian, Inc., Wallingford, CT.
    • (2009)
    • Frisch, M.J.1
  • 10
    • 0001011741 scopus 로고    scopus 로고
    • Carbonic acid production in the H2O:CO2 ices: UV photolysis vs. proton bombardment
    • Gerakines P.A., Moore M.H., Hudson R.L. Carbonic acid production in the H2O:CO2 ices: UV photolysis vs. proton bombardment. Astron. Astrophys. 2000, 357:793-800.
    • (2000) Astron. Astrophys. , vol.357 , pp. 793-800
    • Gerakines, P.A.1    Moore, M.H.2    Hudson, R.L.3
  • 11
    • 0035196905 scopus 로고    scopus 로고
    • Distribution and evolution of CO2, N2, and CO ices on Pluto's surface: 1995 to 1998
    • Grundy W.M., Buie M.W. Distribution and evolution of CO2, N2, and CO ices on Pluto's surface: 1995 to 1998. Icarus 2001, 153:248-263.
    • (2001) Icarus , vol.153 , pp. 248-263
    • Grundy, W.M.1    Buie, M.W.2
  • 12
    • 0032570660 scopus 로고    scopus 로고
    • Carbonic acid in the gas phase and its astrophysical relevance
    • Hage W., Liedl K.R., Hallbrucker A., Mayer E. Carbonic acid in the gas phase and its astrophysical relevance. Science 1998, 279:1332-1335.
    • (1998) Science , vol.279 , pp. 1332-1335
    • Hage, W.1    Liedl, K.R.2    Hallbrucker, A.3    Mayer, E.4
  • 13
    • 17044413371 scopus 로고    scopus 로고
    • The infrared absorption spectrum of carbon dioxide ice from 1.8 to 333μm
    • Hansen G.B. The infrared absorption spectrum of carbon dioxide ice from 1.8 to 333μm. J. Geophys. Res. 1997, 102:21569-21588.
    • (1997) J. Geophys. Res. , vol.102 , pp. 21569-21588
    • Hansen, G.B.1
  • 14
    • 0033768137 scopus 로고    scopus 로고
    • Distributions of CO2 and SO2 on the surface of Callisto
    • Hibbits C.A., McCord T.B., Hansen G.B. Distributions of CO2 and SO2 on the surface of Callisto. J. Geophys. Res. 2000, 105:22541-22557.
    • (2000) J. Geophys. Res. , vol.105 , pp. 22541-22557
    • Hibbits, C.A.1    McCord, T.B.2    Hansen, G.B.3
  • 15
    • 2942631315 scopus 로고    scopus 로고
    • Accurate reaction paths using a Hessian based predictor-corrector integrator
    • Hratchian H.P., Schlegel H.B. Accurate reaction paths using a Hessian based predictor-corrector integrator. J. Chem. Phys. 2004, 120:9918-9924.
    • (2004) J. Chem. Phys. , vol.120 , pp. 9918-9924
    • Hratchian, H.P.1    Schlegel, H.B.2
  • 16
    • 0011744896 scopus 로고
    • Critical-points of the conformational potential energy surface of carbonic acid-H2CO3
    • Janoschek R., Csizmadia I.G. Critical-points of the conformational potential energy surface of carbonic acid-H2CO3. J. Mol. Struct. 1993, 300:637-645.
    • (1993) J. Mol. Struct. , vol.300 , pp. 637-645
    • Janoschek, R.1    Csizmadia, I.G.2
  • 17
    • 0000835784 scopus 로고
    • Ab initio molecular-orbital calculations on water-carbon dioxide system-carbonic acid
    • Jönsson B., Karlström G., Wennerström H., Roos B. Ab initio molecular-orbital calculations on water-carbon dioxide system-carbonic acid. Chem. Phys. Lett. 1976, 41:317-320.
    • (1976) Chem. Phys. Lett. , vol.41 , pp. 317-320
    • Jönsson, B.1    Karlström, G.2    Wennerström, H.3    Roos, B.4
  • 18
    • 4143095330 scopus 로고
    • Electron affinities of the 1st-row atoms revisited-systemic basis sets and wave-functions
    • Kendall R.A., Dunning T.H., Harrison R.J. Electron affinities of the 1st-row atoms revisited-systemic basis sets and wave-functions. J. Chem. Phys. 1992, 96:6796-6806.
    • (1992) J. Chem. Phys. , vol.96 , pp. 6796-6806
    • Kendall, R.A.1    Dunning, T.H.2    Harrison, R.J.3
  • 19
    • 70349786456 scopus 로고    scopus 로고
    • Raman spectroscopic study of the phase transition of amorphous to crystalline beta-carbonic acid
    • Kohl I., Winkel K., Bauer M., Liedl K.R., Loerting T., Mayer E. Raman spectroscopic study of the phase transition of amorphous to crystalline beta-carbonic acid. Angew. Chem. Int. Ed. 2009, 48:2690-2694.
    • (2009) Angew. Chem. Int. Ed. , vol.48 , pp. 2690-2694
    • Kohl, I.1    Winkel, K.2    Bauer, M.3    Liedl, K.R.4    Loerting, T.5    Mayer, E.6
  • 21
    • 33749355636 scopus 로고    scopus 로고
    • Photochemistry of the martian atmosphere: Seasonal, latitudinal, and diurnal variations
    • Krasnopolsky V.A. Photochemistry of the martian atmosphere: Seasonal, latitudinal, and diurnal variations. Icarus 2006, 185:153-170.
    • (2006) Icarus , vol.185 , pp. 153-170
    • Krasnopolsky, V.A.1
  • 22
    • 30744472672 scopus 로고    scopus 로고
    • Some problems related to the origin of methane on Mars
    • Krasnopolsky V.A. Some problems related to the origin of methane on Mars. Icarus 2006, 180:359-367.
    • (2006) Icarus , vol.180 , pp. 359-367
    • Krasnopolsky, V.A.1
  • 23
    • 17044428646 scopus 로고    scopus 로고
    • High-resolution spectroscopy of Mars at 3.7 and 8μm: A sensitive search for H2O2, H2CO, HCl, and CH4, and detection of HDO
    • Krasnopolsky V.A., Bjoraker G.L., Mumma M.J., Jennings D.E. High-resolution spectroscopy of Mars at 3.7 and 8μm: A sensitive search for H2O2, H2CO, HCl, and CH4, and detection of HDO. J. Geophys. Res. 1997, 102(E3):6525-6534.
    • (1997) J. Geophys. Res. , vol.102 , Issue.E3 , pp. 6525-6534
    • Krasnopolsky, V.A.1    Bjoraker, G.L.2    Mumma, M.J.3    Jennings, D.E.4
  • 24
    • 11144272115 scopus 로고    scopus 로고
    • Detection of methane in the martian atmosphere: Evidence for life?
    • Krasnopolsky V.A., Maillard J.P., Owen T.C. Detection of methane in the martian atmosphere: Evidence for life?. Icarus 2004, 172:537-547.
    • (2004) Icarus , vol.172 , pp. 537-547
    • Krasnopolsky, V.A.1    Maillard, J.P.2    Owen, T.C.3
  • 25
    • 34249898351 scopus 로고    scopus 로고
    • Dissociation of carbonic acid: Gas phase energetics and mechanism from ab initio metadynamics simulations
    • Kumar P.P., Kalinichev A.G., Kirkpatrick R.J. Dissociation of carbonic acid: Gas phase energetics and mechanism from ab initio metadynamics simulations. J. Chem. Phys. 2007, 126:204315.
    • (2007) J. Chem. Phys. , vol.126 , pp. 204315
    • Kumar, P.P.1    Kalinichev, A.G.2    Kirkpatrick, R.J.3
  • 26
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density
    • Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37:785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 27
    • 68449105086 scopus 로고    scopus 로고
    • Observed variations of methane on Mars unexplained by known atmospheric chemistry and physics
    • Lefevre F., Forget F. Observed variations of methane on Mars unexplained by known atmospheric chemistry and physics. Nature 2009, 460:720-723.
    • (2009) Nature , vol.460 , pp. 720-723
    • Lefevre, F.1    Forget, F.2
  • 30
    • 24744460827 scopus 로고
    • Fourier-transform IR spectrometric determination of gaseous performic acid
    • Maker P.D., Niki H., Savage C.M., Breitenbach L.P. Fourier-transform IR spectrometric determination of gaseous performic acid. Anal. Chem. 1977, 49:1346-1347.
    • (1977) Anal. Chem. , vol.49 , pp. 1346-1347
    • Maker, P.D.1    Niki, H.2    Savage, C.M.3    Breitenbach, L.P.4
  • 31
    • 0030881862 scopus 로고    scopus 로고
    • Organics and other molecules in the surfaces of Callisto and Ganymede
    • McCord T.B., et al. Organics and other molecules in the surfaces of Callisto and Ganymede. Science 1997, 278:271-275.
    • (1997) Science , vol.278 , pp. 271-275
    • McCord, T.B.1
  • 32
    • 0032557698 scopus 로고    scopus 로고
    • Salts an Europa's surface detected by Galileo's Near Infrared Mapping Spectrometer
    • McCord T.B., et al. Salts an Europa's surface detected by Galileo's Near Infrared Mapping Spectrometer. Science 1998, 280:1242-1245.
    • (1998) Science , vol.280 , pp. 1242-1245
    • McCord, T.B.1
  • 33
    • 2942532131 scopus 로고    scopus 로고
    • The presence and stability of ground ice in the southern hemisphere of Mars
    • Mellon J.T., Feldman W.C., Prettyman T.H. The presence and stability of ground ice in the southern hemisphere of Mars. Icarus 2004, 169:324-340.
    • (2004) Icarus , vol.169 , pp. 324-340
    • Mellon, J.T.1    Feldman, W.C.2    Prettyman, T.H.3
  • 35
    • 0035718986 scopus 로고    scopus 로고
    • Cosmic ray and UV radiation models on the ancient martian surface
    • Molina-Cuberos G.J., Stumptner W., Lammer H., Kömle N.I. Cosmic ray and UV radiation models on the ancient martian surface. Icarus 2001, 154:216-222.
    • (2001) Icarus , vol.154 , pp. 216-222
    • Molina-Cuberos, G.J.1    Stumptner, W.2    Lammer, H.3    Kömle, N.I.4
  • 36
    • 36148987846 scopus 로고
    • Infrared and Mars-spectral studies of proton irradiated H2O+CO2 ice - Evidence for carbonic-acid
    • Moore M.H., Khanna R.K. Infrared and Mars-spectral studies of proton irradiated H2O+CO2 ice - Evidence for carbonic-acid. Spectrochim. Part A 1991, 47:255-262.
    • (1991) Spectrochim. Part A , vol.47 , pp. 255-262
    • Moore, M.H.1    Khanna, R.K.2
  • 37
    • 66749109275 scopus 로고    scopus 로고
    • Spectroscopic detection of isolated carbonic acid
    • Mori T., Suma K., Sumiyoshi Y., Endo Y. Spectroscopic detection of isolated carbonic acid. J. Chem. Phys. 2009, 130:204308.
    • (2009) J. Chem. Phys. , vol.130 , pp. 204308
    • Mori, T.1    Suma, K.2    Sumiyoshi, Y.3    Endo, Y.4
  • 38
    • 79551585595 scopus 로고    scopus 로고
    • Spectroscopic detection of the most stable carbonic acid, cis-cis H2CO3
    • Mori T., Suma K., Sumiyoshi Y., Endo Y. Spectroscopic detection of the most stable carbonic acid, cis-cis H2CO3. J. Chem. Phys. 2011, 134:044319.
    • (2011) J. Chem. Phys. , vol.134 , pp. 044319
    • Mori, T.1    Suma, K.2    Sumiyoshi, Y.3    Endo, Y.4
  • 40
  • 41
    • 0021757390 scopus 로고
    • A theoretical-study of the formation of carbonic-acid from the hydration of carbon-dioxide - A case of active solvent catalysis
    • Nguyen M.T., Ha T.-K. A theoretical-study of the formation of carbonic-acid from the hydration of carbon-dioxide - A case of active solvent catalysis. J. Am. Chem. Soc. 1984, 106:599-602.
    • (1984) J. Am. Chem. Soc. , vol.106 , pp. 599-602
    • Nguyen, M.T.1    Ha, T.-K.2
  • 42
    • 55149090531 scopus 로고    scopus 로고
    • Mechanism of the hydration of carbon dioxide: Direct participation of H2O versus microsolvation
    • Nguyen M.T., Matus M.H., Jackson V.E., Ngan V.T., Rustad J.R., Dixon D.A. Mechanism of the hydration of carbon dioxide: Direct participation of H2O versus microsolvation. J. Phys. Chem. A 2008, 112:10386-10398.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 10386-10398
    • Nguyen, M.T.1    Matus, M.H.2    Jackson, V.E.3    Ngan, V.T.4    Rustad, J.R.5    Dixon, D.A.6
  • 43
    • 78149242173 scopus 로고    scopus 로고
    • Formation of carbonic acid (H2CO3) by surface reactions of non-energetic OH radicals with CO molecules at low temperatures
    • Oba Y., Watanabe N., Kouchi A., Hama T., Pirronello V. Formation of carbonic acid (H2CO3) by surface reactions of non-energetic OH radicals with CO molecules at low temperatures. Astrophys. J. 2010, 722:1598-1606.
    • (2010) Astrophys. J. , vol.722 , pp. 1598-1606
    • Oba, Y.1    Watanabe, N.2    Kouchi, A.3    Hama, T.4    Pirronello, V.5
  • 44
    • 0021098240 scopus 로고
    • Microwave-spectrum, dipole-moment, and substitution struction of peroxyformic acid
    • Oldani M., Ha T.-K., Bauder A. Microwave-spectrum, dipole-moment, and substitution struction of peroxyformic acid. J. Am. Chem. Soc. 1983, 105:360-365.
    • (1983) J. Am. Chem. Soc. , vol.105 , pp. 360-365
    • Oldani, M.1    Ha, T.-K.2    Bauder, A.3
  • 45
    • 77957274372 scopus 로고    scopus 로고
    • The formation and stability of carbonic acid on outer Solar System bodies
    • Peeters Z., Hudson R.L., Moore M.H., Lewis A. The formation and stability of carbonic acid on outer Solar System bodies. Icarus 2010, 210:480-487.
    • (2010) Icarus , vol.210 , pp. 480-487
    • Peeters, Z.1    Hudson, R.L.2    Moore, M.H.3    Lewis, A.4
  • 46
    • 0000032194 scopus 로고
    • Photochemical production of formaldehyde in Earth's primitive atmosphere
    • Pinto J.P., Gladstone G.R., Yung Y.L. Photochemical production of formaldehyde in Earth's primitive atmosphere. Science 1980, 210:183-185.
    • (1980) Science , vol.210 , pp. 183-185
    • Pinto, J.P.1    Gladstone, G.R.2    Yung, Y.L.3
  • 47
    • 0011682081 scopus 로고
    • Quadratic configuration-interaction - A general technique for determinating electron correlation energies
    • Pople J.A., Head-Gordon M., Raghavachari K. Quadratic configuration-interaction - A general technique for determinating electron correlation energies. J. Chem. Phys. 1987, 87:5968-5975.
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968-5975
    • Pople, J.A.1    Head-Gordon, M.2    Raghavachari, K.3
  • 48
    • 0035715389 scopus 로고    scopus 로고
    • Physical state of ices in the outer Solar System
    • Roush T.L. Physical state of ices in the outer Solar System. J. Geophys. Res. 2001, 106(E12):33315-33324.
    • (2001) J. Geophys. Res. , vol.106 , Issue.E12 , pp. 33315-33324
    • Roush, T.L.1
  • 49
    • 0025697724 scopus 로고
    • The volume- and surface-binding energies of ice systems containing CO, CO2, and H2O
    • Sandford S.A., Allamandola L.J. The volume- and surface-binding energies of ice systems containing CO, CO2, and H2O. Icarus 1990, 87:188-192.
    • (1990) Icarus , vol.87 , pp. 188-192
    • Sandford, S.A.1    Allamandola, L.J.2
  • 50
    • 33746878819 scopus 로고    scopus 로고
    • H2CO3 and its oligomers: Structures, stabilities, vibrational and NMR spectra, and acidities
    • Tossell J.A. H2CO3 and its oligomers: Structures, stabilities, vibrational and NMR spectra, and acidities. Inorg. Chem. 2006, 45:5961-5970.
    • (2006) Inorg. Chem. , vol.45 , pp. 5961-5970
    • Tossell, J.A.1
  • 51
    • 64349095049 scopus 로고    scopus 로고
    • H2CO3 (s): A new candidate for CO2 capture and sequestration
    • Tossell J.A. H2CO3 (s): A new candidate for CO2 capture and sequestration. Environ. Sci. Technol. 2009, 43:2575-2580.
    • (2009) Environ. Sci. Technol. , vol.43 , pp. 2575-2580
    • Tossell, J.A.1
  • 52
    • 44949286394 scopus 로고
    • Vibrational-spectra and normal coordinate analysis of isotopically labeled peroxyformic acid
    • Tyblewski M., Dommen J., Ha T.-K., Bauder A. Vibrational-spectra and normal coordinate analysis of isotopically labeled peroxyformic acid. Spectrochim. Acta 1991, 47A:397-408.
    • (1991) Spectrochim. Acta , vol.47 A , pp. 397-408
    • Tyblewski, M.1    Dommen, J.2    Ha, T.-K.3    Bauder, A.4
  • 53
    • 0000983639 scopus 로고
    • Potential-energy surface and vibrational frequencies of carbonic-acid
    • Wight C.A., Boldyrev A.I. Potential-energy surface and vibrational frequencies of carbonic-acid. J. Chem. Phys. 1995, 99:12125-12130.
    • (1995) J. Chem. Phys. , vol.99 , pp. 12125-12130
    • Wight, C.A.1    Boldyrev, A.I.2
  • 54
    • 3843146349 scopus 로고
    • Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon
    • Woon D.E., Dunning T.H. Gaussian-basis sets for use in correlated molecular calculations. 3. The atoms aluminum through argon. J. Chem. Phys. 1993, 98:1358-1371.
    • (1993) J. Chem. Phys. , vol.98 , pp. 1358-1371
    • Woon, D.E.1    Dunning, T.H.2
  • 56
    • 36549045479 scopus 로고    scopus 로고
    • On the formation of carbonic acid (H2CO3) in Solar System ices
    • Zheng W., Kaiser R.I. On the formation of carbonic acid (H2CO3) in Solar System ices. Chem. Phys. Lett. 2007, 450:55-60.
    • (2007) Chem. Phys. Lett. , vol.450 , pp. 55-60
    • Zheng, W.1    Kaiser, R.I.2


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