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Original Articles

Prediction of Thermodynamic and Kinetic Parameters for Interfacial Reactions of the SIO2 System by Quantum Chemistry Methods

, &
Pages 285-312 | Received 02 Jan 2010, Accepted 28 Jun 2010, Published online: 07 Dec 2011

REFERENCES

  • Lee , H.U. and DeNeufville , J.P. 1983 . Chem. Phys. Lett. , 99 : 394
  • Azatyan , V.V. , Kalkanov , V.A. and Shavard , A.A. 1980 . React. Kinet. Catal. Lett. , 15 : 367
  • Anderson , J.S. and Ogden , J.S. 1969 . J. Chem. Phys. , 51 ( 10 ) : 4189 – 4196 .
  • Hindenbrand , D.L. and Murad , E. 1969 . J. Chem. Phys. , 51 ( 2 ) : 807 – 811 .
  • O'Keeffe , M. and Hyde , B.G. 1978 . Acta Cryst. , B34 : 27 – 32 .
  • Baur , W.H. 1980 . Acta Cryst. , B36 : 2198 – 2202 .
  • Alikhani , M.E. 1999 . Int. J. Quantum Chem. , 71 ( 499 ) : 503
  • Pacansky , J. and Hermann , K. 1978 . J. Chem. Phys. , 69 ( 3 ) : 963 – 967 . 1978
  • Snyder , L. C. and Raghavachari , K. 1984 . J. Chem. Phys. , 80 ( 10 ) : 5076 – 5079 .
  • Lucas , D.J. , Curtiss , L.A. and Pople , J.A.J. Chem. Phys. , 99 ( 9 ) 6697 – 6703 .
  • Miehe , G. , Vogt , T. , Fuess , H. and Müller , U. 1993 . Acta Cryst. , B49 : 745 – 754 .
  • Wang , Q. , Pantano , C.G. and Annett , J.F. 1999 . Phys. Stat. Sol. , 216 : 909
  • Halls , M. D. and Raghavachari , K. 2004 . J. Phys. Chem. A , 108 : 2982 – 2987 .
  • Halls , M. D. and Raghavachari , K. 2004 . J. Phys. Chem. B , 108 : 4058 – 4062 .
  • Sauer , J. and Ahlrichs , R. 1990 . J. Chem. Phys. , 93 ( 4 ) : 2575 – 2583 .
  • Schubert , B. , Avouris , P. and Hoffmann , R. 1993 . J. Chem. Phys. , 98 ( 9 ) : 7606 – 7612 .
  • Vitiello , M. , Lopez , N. , Illas , F. and Pacchioni , G. 2000 . J. Phys. Chem. A , 104 : 4674 – 4684 .
  • Slavov , S.V. , Sanger , A.R. and Chuang , K.T. 2000 . J. Phys. Chem. B , 104 : 983 – 989 .
  • Rao , V.S. and Hughes , T.J.R. 2000 . Int. J . Numer. Meth. Engng. , 47 : 341 – 358 .
  • Knotter , D.M. 2000 . J. Am. Chem. Soc. , 122 : 4345 – 4351 .
  • Roland , R.P. and Anderson , R.W. 2001 . Chem. Mater. , 13 : 2501 – 2510 .
  • Gole , J.L. , Shinall , B.D. , Iretskii , A.V. , White , M.G. and Erickson , A.S. 2004 . Langmuir , 20 : 260 – 262 .
  • Choi , C.H. , Liu , D.-J. , Evans , J. W. and Gordon , M.S. 2002 . J. Am. Chem. Soc. , 124 : 8730 – 8740 .
  • Capron , N. , Boureau , G. , Pasturel , A. and Hafner , J. 2002 . J. Chem. Phys. , 117 ( 4 ) July : 22
  • Darling , C.L. and Schlegel , B.H. 1993 . J. Phys. Chem. , 97 : 8207 – 8211 .
  • Darling , C.L. and Schlegel , B.H. 1994 . J. Phys. Chem. , 98 : 8910 – 8913 .
  • Allendorf , M.D. and Melius , C.F. 1995 . J. Phys. Chem. , 99 : 15285 – 15293 .
  • Zachariah , M.R. and Tsang , W. 1995 . J. Phys. Chem. , 99 : 5308 – 5318 .
  • Curtiss , L.A. , Raghavachari , K. , Redfern , P.C. and Pople , J.A. 2000 . J. Chem. Phys. A , 112 : 7374
  • Baboul , A.G. , Curtiss , L.A. , Redfern , P.C. and Raghavachari , K. 1999 . J. Chem. Phys. , 110 ( 16 ) : 7650 – 7657 .
  • Curtiss , L.A. , Raghavachari , K. and Pople , J.A. 1993 . J. Chem. Phys. , 98 : 1293
  • Curtiss , L.A. , Raghavachari , K. , Redfern , P.C. , Rassolov , V. and Pople , J.A. 1998 . J. Chem. Phys. , 109 : 7764 – 7776 .
  • Curtiss , L.A. , Redfern , P.C. , Raghavachari , K. , Rassolov , V. and Pople , J.A. 1999 . J. Chem. Phys. , 110 : 4703
  • Montgomery , J., A. Jr. , Frisch , M., J. , Ochterski , J., W. and Petersson , G.A. 1999 . J. Chem. Phys. , 110 : 2822
  • Scott , A.P. and Radom , L. 1996 . J. Phys. Chem. , 100 : 16502
  • Hehre , W. , Radom , L. , Schleyer , P.R. and Pople , J. A. 1986 . Ab Initio Molecular Orbital Theory , John Wiley & Sons : New York .
  • Curtiss , L.A. , Raghavachari , K. , Redfern , P.C. and Stefanov , B.B. 1998 . J. Chem. Phys. , 108 ( 2 ) : 692
  • Redfern , P.C. , Zapol , P. , Curtiss , L.A. and Raghavachari , K. 2000 . J. Phys. Chem. A , 104 : 5850
  • Sheng , C. PhD Dissertation . 2002 . Department of Chemical Engineering, Chemistry and Environmental Science , Newark, New Jersey, , USA : New Jersey Institute of Technology .
  • Lay , T.H. , Krasnoperov , L.N. , Venanzi , C.A. and Bozzelli , J.W. 1996 . J. Phys. Chem. , 100 : 8240
  • Contact [email protected] (http://[email protected])
  • Bozzelli , J.W. , Dean , A.M. and Chang , A. 1997 . Int. J. Chem. Kinet. , 29 : 161 – 170 .
  • Chang , A. Y. , Bozzelli , J. W. and Dean , A. M. 2000 . Zeit. Phys. Ch. , 214 ( 11 ) : 1533 – 1568 .
  • Westmoreland , P.R. , Howard , J.B. , Longwell , J.P. and Dean , A.M. 1986 . AICHE J. , 32 : 1971
  • Bozzelli , J.W. , Dean , A.M. and Ritter , E.R. 1991 . Combustion Sci. Tech. , 80 : 69
  • Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Scuseria , G.E. , Robb , M.A. , Cheeseman , J.R. , Zakrzewski , V.G. , Montgomery , J.A. Jr. , Stratmann , R.E. , Burant , J.C. , Dapprich , S. , Millam , J.M. , Daniels , A.D. , Kudin , K.N. , Strain , M.C. , Farkas , O. , Tomasi , J. , Barone , V. , Cossi , M. , Cammi , R. , Mennucci , B. , Pomelli , C. , Adamo , C. , Clifford , S. , Ochterski , J. , Petersson , G.A. , Ayala , P.Y. , Cui , Q. , Morokuma , K. , Salvador , P. , Dannenberg , J.J. , Malick , D.K. , Rabuck , A.D. , Raghavachari , K. , Foresman , J.B. , Cioslowski , J. , Ortiz , J.V. , Baboul , A.G. , Stefanov , B.B. , Liu , G. , Liashenko , A. , Piskorz , P. , Komaromi , I. , Gomperts , R. , 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. , Andres , J.L. , Gonzalez , C. , Head-Gordon , M. , Replogle , E.S. and Pople , J.A. 2001 . Gaussian 98 (Revision A.11) , Pittsburgh, PA : Gaussian, Inc .
  • http://www.gaussian.com/index.htm (http://www.gaussian.com/index.htm)
  • Foresman , J.B. 1993 . Exploring chemistry with electronic structure methods: a guide to using Gaussian , 1st , Edited by: Frisch , A. Pittsburg, Pennsylvania, , USA : Gaussian .
  • Lee , C. , Yang , W. and Parr , R.G. 1998 . Phys. Rev. , B41 : 785
  • Becke , A.D. 1993 . J. Chem. Phys. , 98 : 1372
  • Montgomery , J.A. , Ocherski , J.W. and Peterson , G.A. 1994 . J. Chem. Phys. , 101 : 5900
  • Durant , J.L. 1996 . Chem. Phys. Lett. , 256 : 595
  • Andino , J.M. , Smith , J.N. , Flagan , R.C. , Goddard , W.A. and Seinfield , J.H. 1996 . J. Phys. Chem. , 100 : 10967
  • Petersson , G.A. , Malick , D.K and Wilson , W.G. 1998 . J. Chem. Phys. , 109 : 10570
  • Wong , M.W. and Radom , L. 1998 . J. Phys. Chem. , 102 : 2237
  • Mayer , P.M. , Parkinson , O.J. , Smith , D.M. and Radom , L. 1998 . J. Chem. Phys. , 108 : 604
  • Sebbar , N. , Bockhorn , H. and Bozzelli , J. W. 2004 . J. Phys. Chem. A , 108 ( 40 ) : 8353 – 8366 .
  • Sun , H. and Bozzelli , J.W. 2000 . J. Phys. Chem. A , 104 : 8270 – 8282 .
  • Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2002 . Phys. Chem. Chem. Phys. , 4 : 3691 – 3703 .
  • Chen , C. and Bozzelli , J.W. 2000 . J. Phys. Chem. A , 104 : 4997 – 5012 .
  • Blanksby , S. J. , Ramond , T. M. , Davico , G. E. , Nimlos , M. R. , Kato , S. , Bierbaum , V. M. , Lineberger , W.C. , Ellison , G.B. and Okumura , M. 2001 . J. Am. Chem. Soc. , 123 : 9585 – 9596 .
  • Jungkamp , T.P.W. and Seinfeld , J.H. 1996 . Chem. Phys. Lett. , 257 : 15
  • Sheng , C. , Dean , A.M. , Bozzelli , J.W. and Chang , A.Y. 2002 . J. Phys. Chem. A , 106 : 7276 – 7293 .
  • Mebel , A.M. , Diau , E.W.G. , Lin , M.C. and Morokuma , K. 1996 . J. Am. Chem. Soc. , 118 : 9759
  • Lay , T.H. and Bozzelli , J.W. 1997 . J. Phys. Chem. A , 101 : 9505 – 9510 .
  • Sun , H. and Bozzelli , J.W. 2000 . Phys. Chem. A , 104 : 8270 – 8282 .
  • Sheng , C. , Dean , A.M. , Bozzelli , J.W. and Chang , A.Y. 2002 . J. Phys. Chem. A , 106 : 7276 – 7293 .
  • Benassi , R. , Folli , U. , Sbardellati , S. and Taddei , F. 1993 . J. Comput. Chem. , 14 : 379
  • Mordaunt , D.H. and Ashfold , M.N.R. 1994 . J. Phys. Chem. , 101 : 2630 – 2631 .
  • Sumathi , R. and Green , W.H. Jr. 2003 . Phys. Chem. Chem. Phys. , 5 : 3402 – 3417 .
  • Chen , C. and Bozzelli , J.W. 2000 . J. Phys. Chem. A , 104 : 4997 – 5012 .
  • Lay , T.H. and Bozzelli , J.W. 1997 . J. Phys. Chem. A , 101 : 9505 – 9510 .
  • Brinck , T. , Lee , H.-N. and Jonsson , M. 1999 . J. Phys. Chem. A , 103 : 7094 – 7104 .
  • Slagle , I.R. and Gutman , D.J. 1985 . J. Am. Chem. Soc. , 107 : 5342
  • Holmes , J.L. and Lossing , F.P. 1982 . J. Am. Chem. Soc. , 104 : 2648
  • Khachatryan , L.A. , Niazyan , O.M. , Mantashyan , A.A. , Vedeneev , V.I. and Teitelboim , M.A. 1982 . Int. J. Chem. Kinet. , 14 : 1231
  • Knyazev , V.D. and Slagle , I., R. 1998 . J. Phys. Chem. A , 102 : 1770 – 1778 .
  • Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2003 . Phys. Chem. Chem. Phys. , 5 : 300
  • Ho , P. and Melius , C. F. J. 1990 . Phys . Chem. , 94 ( 12 ) : 5120 – 5127 .
  • Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2008 . Combust. Sci. and Tech. , 180 : 959 – 974 .
  • Prosen , E.J. and Rossini , F.D. 1945 . J. Res. NBS , : 263 – 267 .
  • Chase , M.W. Jr. 1951 . J. Phys. Chem. Ref. Data , 9 : 1 – 1951 .
  • Furuyama , S. , Golden , D.M. and Benson , S.W. 1969 . J. Chem. Thermodyn. , 1 : 363 – 375 .
  • Prosen , E.J. , Maron , F.W. and Rossini , F.D. 1951 . J. Res. NBS , 46 : 106 – 112 .
  • daSilva , G. , Bozzelli , J.W. , Sebbar , N. and Bockhorn , H. 2006 . Chem. Phys. Chem. , 7 : 1119 – 1126 .
  • Good , W.D. 1970 . The enthalpies of combustion and formation of the isomeric pentanes . J. Chem. Thermodyn. , 2 : 237 – 244 .
  • Wiberg , K.B. , Crocker , L.S. and Morgan , K.M. 1991 . J. Am. Chem. Soc. , 113 : 3447 – 3450 .
  • Guthrie , J.P. 1974 . J . Am. Chem. Soc. , 96 : 3608 – 3615 .
  • Green , J.H.S. 1960 . Chem. Ind. (London) , : 1215
  • Cox , J.D. 1961 . Pure Appl. Chem. , 2 : 125 – 128 .
  • Cox , J.D. , Wagman , D.D. and Medvedev , V.A. 1984 . 1 New York : Hemisphere .
  • Ruscic , B. , Pinzon , R.E. , Morton , M.L. , Srinivasan , N.K. , Su , M.-C. , Sutherland , J.W. and Michael , J.V. 2006 . J. Phys. Chem. A , 110 : 6592 – 6601 .
  • Tsang , W. , Martinho Simoes , J.A. , Greenberg , A. and Liebman , J.F. 1996 . “ Heats of Formation of Organic Free Radicals by Kinetic Methods ” . In Energetics of Organic Free Radicals , London : Blackie Academic and Professional .
  • Sebbar , N. , Bockhorn , H. and Bozzelli , J.W. 2008 . Int. J. Chem. Kinet. , 40 : 583 – 604 .
  • Sebbar , N. , Bozzelli , J.W. and Bockhorn , H. Proceeding at Sixth Mediterranean Combustion Symposium – MCS6 . Ajaccio, Corsica, France. June . pp. 7 – 11 .
  • Rutz , L. and Bockhorn , H. Proceeding of the European Combustion Meeting 2007 . Chania, Greece. April 11–13 2007 .

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