!SilaneOxidation_chemkin.txt. File compiled 11/2/05 by M. D. Allendorf. ! !Data for silane oxidation species ! !Note: The full species name as it appears in the database is listed in the !comments below the data. ! ELEMENTS H O Si END SPECIES H OH HOSi HSi=O HOO HOSi=O HSi(=O)O HSiO2_CYCLIC HSiOO SiOOH HOSiO2 SiH H2 H20 H2SiO HSiOH H2OO HOOH H2SiO2_CYCLIC HSi(O)OH HSiOOH Si(OH)2 SiH2O2 O=Si(OH)2 SiH2 H3SiO SiH2OH H2SiOOH SiH(OH)2 SiH2(OH)O SiH3O2 Si(OH)3 SiH(OH)2O Si(OH)3O SiH3 H3SiOH SiH2OH2 SiH2(OH)2 SiH3OOH SiH(OH)3 Si(OH)2O--H2O Si(OH)4 SiH4 O SiO O2 SiO2 Si O3 END THERMO H 110203H 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.25461811E+05-0.46000672E+00 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.25461811E+05-0.46000672E+00 4 ! ! Comments for H 2s: ! ! delH(298.15 K) = 52.1 ! S^o(298.15 K) = 27.39 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! OH 110203H 1O 1 0 0G 300.000 4000.000 1000.00 0 1 0.29134841E+01 0.90524853E-03-0.16263449E-06-0.24605143E-11 0.23525731E-14 2 0.38182328E+04 0.47601723E+01 0.35712585E+01-0.42177554E-03 0.76837334E-06 3 -0.51450160E-09 0.25263549E-12 0.35915882E+04 0.11860574E+01 4 ! ! Comments for OH: ! ! delH(298.15 K) = 9.2 ! S^o(298.15 K) = 42.60 ! !Reference: C. F. Melius, unpublished results. ! ! HOSi 20804H 1O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.45935594E+01 0.18951654E-02-0.65498675E-06 0.10928514E-09-0.71662408E-14 2 -0.82044583E+03 0.18543281E+01 0.22916538E+01 0.12131203E-01-0.17643331E-04 3 0.12585484E-07-0.34291525E-11-0.40842995E+03 0.12710227E+02 4 ! ! Comments for HOSI 2A': ! ! delH(298.15 K) = 1.4 ! S^o(298.15 K) = 57.04 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HSi=O 20804H 1O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.43400100E+01 0.31586275E-02-0.15367712E-05 0.34191596E-09-0.28650561E-13 2 0.20105824E+04 0.30152457E+01 0.30146998E+01 0.62721371E-02-0.42368041E-05 3 0.17026939E-08-0.47759498E-12 0.24287432E+04 0.10065315E+02 4 ! ! Comments for HSI=O 2A': ! ! delH(298.15 K) = 7.1 ! S^o(298.15 K) = 57.50 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HOO 110203H 1O 2 0 0G 300.000 4000.000 1000.00 0 1 0.35284308E+01 0.32157656E-02-0.13123652E-05 0.25755227E-09-0.19701603E-13 2 0.56355046E+03 0.63528834E+01 0.34665987E+01 0.15117871E-02 0.44257758E-05 3 -0.58594655E-08 0.21249859E-11 0.66497516E+03 0.71177468E+01 4 ! ! Comments for HOO 2A": ! ! delH(298.15 K) = 3.6 ! S^o(298.15 K) = 54.58 ! !Reference: Melius, C. F.; in S. N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, 1990, pp. 21-49. ! ! HOSi=O 20804H 1O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.74136088E+01 0.18682001E-02-0.75398649E-06 0.14838621E-09-0.11462735E-13 2 -0.40106712E+05-0.10781980E+02 0.17239958E+01 0.23911708E-01-0.33671420E-04 3 0.22611182E-07-0.59107199E-11-0.38902223E+05 0.16922899E+02 4 ! ! Comments for HOSI=O 2A' CIS: ! ! delH(298.15 K) = -74.7 ! S^o(298.15 K) = 64.75 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HSi(=O)O 20804H 1O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.62139518E+01 0.44248812E-02-0.21302068E-05 0.47046156E-09-0.39210401E-13 2 -0.20440662E+05-0.48927795E+01 0.18169907E+01 0.21124593E-01-0.28367054E-04 3 0.20432867E-07-0.60675183E-11-0.19432881E+05 0.16752006E+02 4 ! ! Comments for HSI(=O)O 2A': ! ! delH(298.15 K) = -36.1 ! S^o(298.15 K) = 64.20 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HSiO2_CYCLIC 12804H 1O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.65147508E+01 0.41474262E-02-0.20198251E-05 0.44954457E-09-0.37669370E-13 2 0.61529975E+04-0.71442498E+01 0.53961260E+00 0.27881825E-01-0.40363706E-04 3 0.29834662E-07-0.88381669E-11 0.74560499E+04 0.21973169E+02 4 ! ! Comments for HSIO2 CYCLIC: ! ! delH(298.15 K) = 17.0 ! S^o(298.15 K) = 63.21 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HSiOO 12804H 1O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.63263591E+01 0.51692973E-02-0.27893310E-05 0.64608848E-09-0.55020758E-13 2 0.24953980E+05-0.51693915E+01 0.23844029E+01 0.20605468E-01-0.28225176E-04 3 0.20977092E-07-0.64443933E-11 0.25851590E+05 0.14162771E+02 4 ! ! Comments for HSIOO 2A' CIS: ! ! delH(298.15 K) = 54.2 ! S^o(298.15 K) = 65.14 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiOOH 12804H 1O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.58995848E+01 0.46849649E-02-0.22255262E-05 0.47133977E-09-0.37526431E-13 2 0.10858889E+05-0.12952692E+01 0.35246002E+01 0.14626856E-01-0.18294800E-04 3 0.12284154E-07-0.33479729E-11 0.11328239E+05 0.10093296E+02 4 ! ! Comments for SIOOH 2A' TRANS: ! ! delH(298.15 K) = 25.6 ! S^o(298.15 K) = 67.17 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HOSiO2 12804H 1O 3Si 1 0G 300.000 4000.000 1000.00 0 1 0.91848484E+01 0.30184519E-02-0.12155334E-05 0.23606661E-09-0.17906526E-13 2 -0.61988268E+05-0.18001199E+02 0.21635854E+01 0.33743280E-01-0.53265223E-04 3 0.40246014E-07-0.11681729E-10-0.60649245E+05 0.15379291E+02 4 ! ! Comments for HOSIO2 2A' HOSI=O TRANS: ! ! delH(298.15 K) = -117.1 ! S^o(298.15 K) = 71.06 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH 12804H 1Si 1 0 0G 300.000 4000.000 1000.00 0 1 0.29534621E+01 0.17431217E-02-0.81726651E-06 0.17701252E-09-0.14538773E-13 2 0.44846974E+05 0.58259167E+01 0.37865297E+01-0.23711996E-02 0.60846269E-05 3 -0.46160808E-08 0.11579148E-11 0.44734219E+05 0.20392489E+01 4 ! ! Comments for SIH 2PI: ! ! delH(298.15 K) = 91.0 ! S^o(298.15 K) = 45.98 ! !Reference: Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120. ! ! H2 110203H 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.31896080E+01 0.27740389E-03 0.20118562E-06-0.88552371E-10 0.97193639E-14 2 -0.89069359E+03-0.24981142E+01 0.35893855E+01-0.62211460E-03 0.15289933E-05 3 -0.16447223E-08 0.73782262E-12-0.10398926E+04-0.46873674E+01 4 ! ! Comments for H2: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 31.06 ! ! ! H20 110203H 2O 1 0 0G 300.000 4000.000 1000.00 0 1 0.26334960E+01 0.30924888E-02-0.91926140E-06 0.12407051E-09-0.59725634E-14 2 -0.29880452E+05 0.77207339E+01 0.43090803E+01-0.28955226E-02 0.85302367E-05 3 -0.75132288E-08 0.24942557E-11-0.30302584E+05-0.66982081E+00 4 ! ! Comments for HOH: ! ! delH(298.15 K) = -57.8 ! S^o(298.15 K) = 46.37 ! !Reference: Melius, C. F. and Binkley, J. S. 21st Symp. (Int.) on Combustion,3, The Combustion Institute, 1986, 1953. ! ! H2SiO 12804H 2O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.44629752E+01 0.63581383E-02-0.30242226E-05 0.66226234E-09-0.54857796E-13 2 -0.13637434E+05 0.49399417E+00 0.16943047E+01 0.15284690E-01-0.15797156E-04 3 0.10503156E-07-0.32806993E-11-0.12889450E+05 0.14605370E+02 4 ! ! Comments for H2SIO: ! ! delH(298.15 K) = -23.5 ! S^o(298.15 K) = 56.03 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HSiOH ' 12804H 2O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.49592064E+01 0.57151407E-02-0.28076819E-05 0.62146598E-09-0.51590507E-13 2 -0.12205534E+05-0.11957871E+01 0.94443855E+00 0.22074882E-01-0.30224174E-04 3 0.22434297E-07-0.67929036E-11-0.11336751E+05 0.18300136E+02 4 ! ! Comments for HSIOH TRANS 1A': ! ! delH(298.15 K) = -20.5 ! S^o(298.15 K) = 57.74 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! H2OO 110203H 2O 2 0 0G 300.000 4000.000 1000.00 0 1 0.46804449E+01 0.43348645E-02-0.15555614E-05 0.27010821E-09-0.18458640E-13 2 0.60496392E+04 0.19685855E+00 0.22303988E+01 0.15486756E-01-0.20319178E-04 3 0.14141851E-07-0.38284306E-11 0.64723370E+04 0.11679673E+02 4 ! ! Comments for H2OO NONPLANAR: ! ! delH(298.15 K) = 15.2 ! S^o(298.15 K) = 56.07 ! !Reference: Melius, C. F.; unpublished data. ! ! HOOH 110203H 2O 2 0 0G 300.000 4000.000 1000.00 0 1 0.42481037E+01 0.42678084E-02-0.15274834E-05 0.26462419E-09-0.18049363E-13 2 -0.17773716E+05 0.26212778E+01 0.32989584E+01 0.81693450E-02-0.69788501E-05 3 0.32593293E-08-0.51377897E-12-0.17607747E+05 0.71275857E+01 4 ! ! Comments for HOOH: ! ! delH(298.15 K) = -32.5 ! S^o(298.15 K) = 55.87 ! !Reference: Melius, C. F.; unpublished data. ! ! H2SiO2_CYCLIC 12804H 2O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.67660473E+01 0.72075054E-02-0.34439844E-05 0.75655373E-09-0.62805999E-13 2 -0.15040371E+05-0.10649886E+02-0.70869081E+00 0.36860862E-01-0.51776543E-04 3 0.38360553E-07-0.11512865E-10-0.13392446E+05 0.25824546E+02 4 ! ! Comments for H2SIO2 CYCLIC: ! ! delH(298.15 K) = -24.5 ! S^o(298.15 K) = 61.18 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R.; unpublished data. ! ! HSi(O)OH 12804H 2O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.75418416E+01 0.55837571E-02-0.26420052E-05 0.57872203E-09-0.48045760E-13 2 -0.59055086E+05-0.13311913E+02 0.55207024E+00 0.31805460E-01-0.42722188E-04 3 0.30033065E-07-0.86541372E-11-0.57458472E+05 0.21123515E+02 4 ! ! Comments for HSI(O)OH HOSIO CIS: ! ! delH(298.15 K) = -111.7 ! S^o(298.15 K) = 63.79 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! HSiOOH 12804H 2O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.61224122E+01 0.71252080E-02-0.32591287E-05 0.67474386E-09-0.52969824E-13 2 -0.23974870E+02-0.36594975E+01 0.26714588E+01 0.20201959E-01-0.22973026E-04 3 0.14676097E-07-0.39662242E-11 0.74221431E+03 0.13270236E+02 4 ! ! Comments for HSIOOH HSIOO TRANS SIOOH TRANS: ! ! delH(298.15 K) = 4.5 ! S^o(298.15 K) = 66.70 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! Si(OH)2 12804H 2O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.87634808E+01 0.36139472E-02-0.17086519E-05 0.37501938E-09-0.31219067E-13 2 -0.61189880E+05-0.19301369E+02 0.13140723E+00 0.38088046E-01-0.56567744E-04 3 0.41199201E-07-0.11838334E-10-0.59353114E+05 0.22626048E+02 4 ! ! Comments for SI(OH)2 1A': ! ! delH(298.15 K) = -115.4 ! S^o(298.15 K) = 64.67 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH2O2 12804H 2O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.79685317E+01 0.52400198E-02-0.25037244E-05 0.54993657E-09-0.45646779E-13 2 0.19514604E+05-0.13023549E+02 0.12366556E+01 0.32832214E-01-0.48304992E-04 3 0.36303394E-07-0.10858154E-10 0.20941610E+05 0.19572351E+02 4 ! ! Comments for SIH2O2 TRIPLET H2-SIOO CIS: ! ! delH(298.15 K) = 44.5 ! S^o(298.15 K) = 68.69 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R.; unpublished data. ! ! O=Si(OH)2 12804H 2O 3Si 1 0G 300.000 4000.000 1000.00 0 1 0.11015968E+02 0.40270162E-02-0.17969609E-05 0.38163618E-09-0.31175529E-13 2 -0.10067232E+06-0.29891381E+02 0.44163613E+00 0.44339208E-01-0.62331175E-04 3 0.42810814E-07-0.11664000E-10-0.98356740E+05 0.21873576E+02 4 ! ! Comments for O=SI(OH)2: ! ! delH(298.15 K) = -192.3 ! S^o(298.15 K) = 69.96 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH2 12804H 2Si 1 0 0G 300.000 4000.000 1000.00 0 1 0.32218071E+01 0.43268737E-02-0.20530963E-05 0.44870676E-09-0.37109006E-13 2 0.31400090E+05 0.51941483E+01 0.38376703E+01-0.47122666E-03 0.73684934E-05 3 -0.64636242E-08 0.16358695E-11 0.31436234E+05 0.29130874E+01 4 ! ! Comments for SIH2 1A1: ! ! delH(298.15 K) = 64.8 ! S^o(298.15 K) = 49.50 ! !Reference: Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120. ! ! H3SiO 12804H 3O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.55389191E+01 0.85204978E-02-0.40358347E-05 0.88095960E-09-0.72791081E-13 2 0.11934244E+03-0.37673840E+01 0.79314407E+00 0.26277645E-01-0.32817435E-04 3 0.24155817E-07-0.75774213E-11 0.12626220E+04 0.19766793E+02 4 ! ! Comments for H3SIO 2A': ! ! delH(298.15 K) = 4.8 ! S^o(298.15 K) = 61.32 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH2OH 12804H 3O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.57504663E+01 0.68026470E-02-0.29636635E-05 0.61089534E-09-0.48475816E-13 2 -0.14288056E+05-0.37730167E+01 0.17711673E+01 0.22961388E-01-0.29772863E-04 3 0.21670268E-07-0.64780909E-11-0.13430648E+05 0.15548479E+02 4 ! ! Comments for SIH2OH: ! ! delH(298.15 K) = -24.2 ! S^o(298.15 K) = 62.31 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! H2SiOOH 12804H 3O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.83812462E+01 0.70530087E-02-0.32121965E-05 0.68527041E-09-0.55838701E-13 2 -0.12741734E+04-0.15238525E+02 0.28552603E+01 0.26351490E-01-0.30707263E-04 3 0.19883902E-07-0.55318999E-11 0.63148106E+02 0.12352157E+02 4 ! ! Comments for H2SIOOH NOSYM: ! ! delH(298.15 K) = 3.6 ! S^o(298.15 K) = 70.13 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH(OH)2 12804H 3O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.79216133E+01 0.63428041E-02-0.25112665E-05 0.47995362E-09-0.35893729E-13 2 -0.54807777E+05-0.11965795E+02 0.19369950E+01 0.31911284E-01-0.44732034E-04 3 0.32154523E-07-0.90735566E-11-0.53644920E+05 0.16617613E+02 4 ! ! Comments for SIH(OH)2: ! ! delH(298.15 K) = -103.4 ! S^o(298.15 K) = 70.46 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH2(OH)O 12804H 3O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.77747726E+01 0.79661398E-02-0.35313394E-05 0.73742578E-09-0.59090262E-13 2 -0.42096579E+05-0.12928397E+02 0.63021469E+00 0.37392793E-01-0.52323197E-04 3 0.38619413E-07-0.11431315E-10-0.40597447E+05 0.21609464E+02 4 ! ! Comments for SIH2(OH)O HOSIO GAUCHE: ! ! delH(298.15 K) = -77.9 ! S^o(298.15 K) = 68.26 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH3O2 12804H 3O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.75011114E+01 0.91612849E-02-0.43483270E-05 0.95059252E-09-0.78631451E-13 2 -0.19197749E+04-0.11617986E+02 0.11921707E+01 0.33427853E-01-0.43902287E-04 3 0.32494572E-07-0.10026278E-10-0.45593034E+03 0.19445296E+02 4 ! ! Comments for SIH3O2 HSIOO TRANS 2A": ! ! delH(298.15 K) = 2.0 ! S^o(298.15 K) = 68.61 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! Si(OH)3 12804H 3O 3Si 1 0G 300.000 4000.000 1000.00 0 1 0.10494973E+02 0.53725888E-02-0.17964118E-05 0.28806309E-09-0.18034168E-13 2 -0.96874473E+05-0.22657209E+02 0.38438318E+01 0.35746644E-01-0.53345904E-04 3 0.38869445E-07-0.10772838E-10-0.95721580E+05 0.85161761E+01 4 ! ! Comments for SI(OH)3: ! ! delH(298.15 K) = -185.8 ! S^o(298.15 K) = 77.61 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH(OH)2O 12804H 3O 3Si 1 0G 300.000 4000.000 1000.00 0 1 0.10235250E+02 0.71249737E-02-0.28808056E-05 0.56039763E-09-0.42522270E-13 2 -0.84788535E+05-0.23042370E+02 0.13253202E+01 0.45868949E-01-0.68226217E-04 3 0.50659012E-07-0.14629771E-10-0.83075993E+05 0.19381248E+02 4 ! ! Comments for SIH(OH)2O: ! ! delH(298.15 K) = -161.4 ! S^o(298.15 K) = 75.54 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! Si(OH)3O 12804H 3O 4Si 1 0G 300.000 4000.000 1000.00 0 1 0.12941247E+02 0.60409240E-02-0.21268823E-05 0.36254090E-09-0.24335376E-13 2 -0.12856748E+06-0.34894794E+02 0.30423814E+01 0.50556977E-01-0.77887240E-04 3 0.57930561E-07-0.16449185E-10-0.12678022E+06 0.11765145E+02 4 ! ! Comments for SI(OH)3O: ! ! delH(298.15 K) = -247.1 ! S^o(298.15 K) = 81.92 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH3 12804H 3Si 1 0 0G 300.000 4000.000 1000.00 0 1 0.35762247E+01 0.72576879E-02-0.34113162E-05 0.74046763E-09-0.60927641E-13 2 0.22343776E+05 0.44149959E+01 0.22372443E+01 0.10987995E-01-0.92638685E-05 3 0.66105736E-08-0.24698077E-11 0.22782703E+05 0.11505833E+02 4 ! ! Comments for SIH3 C3v: ! ! delH(298.15 K) = 47.4 ! S^o(298.15 K) = 53.99 ! !Reference: Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120. ! ! H3SiOH 12804H 4O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.56986820E+01 0.10339291E-01-0.46575354E-05 0.98376773E-09-0.79485744E-13 2 -0.35556719E+05-0.52623204E+01-0.28559665E+00 0.32926210E-01-0.40140074E-04 3 0.28125201E-07-0.83410212E-11-0.34171439E+05 0.24248201E+02 4 ! ! Comments for H3SIOH: ! ! delH(298.15 K) = -65.8 ! S^o(298.15 K) = 61.36 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH2OH2 12804H 4O 1Si 1 0G 300.000 4000.000 1000.00 0 1 0.66154443E+01 0.84057196E-02-0.34825891E-05 0.69042871E-09-0.53162513E-13 2 -0.57092431E+04-0.72634111E+01 0.40947810E+01 0.18569222E-01-0.20494730E-04 3 0.14306858E-07-0.43002892E-11-0.51542990E+04 0.50142549E+01 4 ! ! Comments for SIH2OH2 STAGGERED: ! ! delH(298.15 K) = -6.6 ! S^o(298.15 K) = 65.76 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R.; unpublished data. ! ! SiH2(OH)2 12804H 4O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.86061214E+01 0.89169636E-02-0.37056218E-05 0.73653107E-09-0.56830471E-13 2 -0.78088101E+05-0.17687376E+02 0.67009326E+00 0.43513398E-01-0.62906978E-04 3 0.47094055E-07-0.13873404E-10-0.76542571E+05 0.20138643E+02 4 ! ! Comments for SIH2(OH)2 NOSYM: ! ! delH(298.15 K) = -149.0 ! S^o(298.15 K) = 68.68 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH3OOH 12804H 4O 2Si 1 0G 300.000 4000.000 1000.00 0 1 0.82907993E+01 0.10242105E-01-0.46113496E-05 0.97336274E-09-0.78592713E-13 2 -0.22566650E+05-0.16085555E+02 0.12999428E+01 0.37806936E-01-0.49311363E-04 3 0.35642322E-07-0.10621513E-10-0.21016860E+05 0.18070157E+02 4 ! ! Comments for SIH3OOH: ! ! delH(298.15 K) = -38.5 ! S^o(298.15 K) = 69.31 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH(OH)3 12804H 4O 3Si 1 0G 300.000 4000.000 1000.00 0 1 0.10855128E+02 0.83601642E-02-0.32052204E-05 0.59486286E-09-0.43351023E-13 2 -0.12177645E+06-0.26474448E+02 0.18802972E+01 0.47893463E-01-0.69850743E-04 3 0.51185335E-07-0.14546769E-10-0.12010002E+06 0.16073314E+02 4 ! ! Comments for SIH(OH)3: ! ! delH(298.15 K) = -234.6 ! S^o(298.15 K) = 76.34 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! Si(OH)2O--H2O 12804H 4O 4Si 1 0G 300.000 4000.000 1000.00 0 1 0.14349591E+02 0.70111461E-02-0.23346241E-05 0.37155945E-09-0.23002162E-13 2 -0.14034137E+06-0.42974411E+02 0.26205564E+01 0.62048469E-01-0.98784934E-04 3 0.75076348E-07-0.21585770E-10-0.13834453E+06 0.11723816E+02 4 ! ! Comments for SI(OH)2O--H2O COMPLEX: ! ! delH(298.15 K) = -269.6 ! S^o(298.15 K) = 82.36 ! !Reference: Allendorf, M. D.; Melius, C. F.; unpublished data. ! ! Si(OH)4 12804H 4O 4Si 1 0G 300.000 4000.000 1000.00 0 1 0.14113960E+02 0.65565631E-02-0.20798802E-05 0.31092957E-09-0.17734945E-13 2 -0.16594027E+06-0.41715996E+02 0.26712757E+01 0.60562992E-01-0.96854518E-04 3 0.73611654E-07-0.21107566E-10-0.16401647E+06 0.11547037E+02 4 ! ! Comments for SI(OH)4: ! ! delH(298.15 K) = -320.8 ! S^o(298.15 K) = 81.87 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! SiH4 12804H 4Si 1 0 0G 300.000 4000.000 1000.00 0 1 0.36331598E+01 0.10671927E-01-0.50476978E-05 0.11008656E-08-0.90911665E-13 2 0.23126664E+04 0.27662615E+00 0.90114103E+00 0.18056658E-01-0.14711137E-04 3 0.92016259E-08-0.31809449E-11 0.31662826E+04 0.14667987E+02 4 ! ! Comments for SIH4: ! ! delH(298.15 K) = 8.2 ! S^o(298.15 K) = 48.90 ! !Reference: Ho, P.; Melius, C. F. J. Phys. Chem. 1990, 94, 5120. ! ! O 110203O 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.29165937E+05 0.40926673E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.29165937E+05 0.40926673E+01 4 ! ! Comments for O 3P: ! ! delH(298.15 K) = 59.4 ! S^o(298.15 K) = 36.44 ! ! ! SiO 12804O 1Si 1 0 0G 300.000 4000.000 1000.00 0 1 0.35777662E+01 0.11434979E-02-0.57272595E-06 0.13005887E-09-0.11062521E-13 2 -0.14627897E+05 0.45379826E+01 0.31713411E+01 0.10386629E-02 0.18821759E-05 3 -0.28395392E-08 0.10148939E-11-0.14450147E+05 0.69562288E+01 4 ! ! Comments for SIO: ! ! delH(298.15 K) = -26.7 ! S^o(298.15 K) = 50.46 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! O2 110203O 2 0 0 0G 300.000 4000.000 1000.00 0 1 0.30715933E+01 0.16557108E-02-0.79202103E-06 0.17408653E-09-0.14457201E-13 2 -0.10002600E+04 0.65815300E+01 0.37508882E+01-0.23577033E-02 0.67528791E-05 3 -0.55926514E-08 0.15414997E-11-0.10573216E+04 0.36633473E+01 4 ! ! Comments for O2 3SIG-: ! ! delH(298.15 K) = 0.0 ! S^o(298.15 K) = 48.85 ! ! ! SiO2 12804O 2Si 1 0 0G 300.000 4000.000 1000.00 0 1 0.56522028E+01 0.22787129E-02-0.11362939E-05 0.25711508E-09-0.21805818E-13 2 -0.35863896E+05-0.54063296E+01 0.34004684E+01 0.93133566E-02-0.99544334E-05 3 0.57964004E-08-0.15258610E-11-0.35274114E+05 0.60521115E+01 4 ! ! Comments for SIO2: ! ! delH(298.15 K) = -67.4 ! S^o(298.15 K) = 55.26 ! !Reference: Allendorf, M. D.; Melius, C. F.; Ho, P.; Zachariah, M. R. J. Phys. Chem. 1995, 15285. ! ! Si 12804Si 1 0 0 0G 300.000 4000.000 1000.00 0 1 0.25002636E+01-0.18249512E-16 0.17497303E-19-0.59119760E-23 0.64865579E-27 2 0.53285685E+05 0.49314225E+01 0.25002636E+01-0.26020852E-16 0.56806237E-19 3 -0.50744043E-22 0.16250734E-25 0.53285685E+05 0.49314225E+01 4 ! ! Comments for SI 3P: ! ! delH(298.15 K) = 107.4 ! S^o(298.15 K) = 38.10 ! !Atomic heat of formation taken from JANAF Thermochemical Tables, 2nd Ed., NSRDS-NBS 37, 1971. ! ! O3 121286O 3 G 0300.00 5000.00 1000.00 1 0.05429371E+02 0.01820380E-01-0.07705607E-05 0.14992929E-09-0.10755629E-13 2 0.15235267E+05-0.03266386E+02 0.02462608E+02 0.09582781E-01-0.07087359E-04 3 0.13633683E-08 0.02969647E-11 0.16061522E+05 0.12141870E+02 4 ! ! Comments for O3: ! ! delH(298 K) = 34.09 ! S^o(298 K) = 57.05 ! ! Reference: Chemkin Thermodynamic Data Base, Sandia National Laboratories Report, SAND87-8215B, 1990. ! ! END