References
References
- Arthur , NL , Potzinger , P , Reimann , B and Steenbergen , HP . 1989 . Reaction of h atoms with silanes and disilanes . J. Chem. Soc. Faraday Trans. II , 85 : 1447
- Austin , ER and Lampe , FW . 1977 . Rate constants for the reactions of hydrogen atoms with some silanes and germanes . J. Phys. Chem. , 81 : 1134
- Becke , AD . 1988 . Density-functional exchange-energy approximation with correct asymptotic behavior . Phys. Rev. A , 38 : 3098
- Becke , AD . 1993 . Density-functional thermochemistry. iii. the role of exact exchange . J. Chem. Phys. , 98 : 5648
- Choo , KY , Gaspar , PP and Wolf , AP . 1975 . Rates of reaction of hydrogen atoms with silane and germane . J. Phys. Chem. , 79 : 1752
- Cowfer , JA , Lynch , KP and Michael , JV . 1975 . Reactions of hydrogen and deuterium with silane and mono-, di-, and trimethylsilanes at room temperature . J. Phys. Chem. , 79 : 1139
- Dobbs , KD and Dixon , DA . 1994 . Ab initio prediction of the activation energies for the abstraction and exchange reactions of H with CH4 and SiH4 . J. Phys. Chem. , 98 : 5290
- Espinosa-García , J , Sansón , J and Corchado , JC . 1998 . The SiH4 + H → SiH3 + H2 reaction: Potential energy surface, rate constants, and kinetic isotope effects . J. Chem. Phys. , 109 : 466
- Frisch MJ Trucks GW Schlegel HB Scuseria GE et al. 2002 Gaussian 98, Revision A.11.3 Gaussian, Inc. Pittsburgh PA
- Goumri A Yuan W-J Ding L Shi Y et al. 1993 Experimental and theoretical studies of the reaction of atomic hydrogen with silane Chem. Phys. 177 233
- Hohenberg , P and Kohn , W . 1964 . Inhomogeneous electron gas . Phys. Rev. , 136 : B864
- Jasinski , JM and Gates , SM . 1991 . Silicon chemical vapor deposition one step at a time: Fundamental studies of silicon hydride chemistry . Acc. Chem. Res. , 24 : 9
- Klaus , T , Belov , SP and Winnewisser , G . 1997 . Precise measurement of the pure rotational submillimeter-wave spectrum of HCl and DCl in their ν = 0, 1 states . J. Mol. Spectrosc. , 187 : 109
- Kohn , W and Sham , LJ . 1965 . Self-consistent equations including exchange and correlation effects . Phys. Rev. , 140 : A1133
- Kresse , G and Furthmüller , J . 1996 . Efficient iterative schemes for ab initio total-energy calculations using a plane wave basis set . Phys. Rev. B , 54 : 11169
- Kresse , G and Hafner , J . 1994 . Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements . J. Phys.: Condens. Matter , 6 : 8245
- Krishnan , R , Binkley , JS , Seeger , R and Pople , JA . 1980 . Self-consistent molecular orbital methods. xx. a basis set for correlated wave functions . J. Chem. Phys. , 72 : 650
- Kunz , A and Roth , P . 1998 . A high temperature study of the reaction SiH4+H ⇌ SiH3+H2 . Ber. Bunsenges. Phys. Chem. , 102 : 73
- Kunz , A , Takahashi , K , Roth , P and Catoire , L . 2000 . Shock tube study of H-atom reactions with some Si precursors . Proc. of the 22nd Int. Symp. on Shock Waves , 1 : 117
- Lee , C , Yang , W and Parr , RG . 1988 . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys., Rev. B , 37 : 785
- Li S-M Yu X Xu Z-F Li Z-S et al. 2001a Ab initio and dft direct dynamics studies on the reaction path and rate constant of the hydrogen abstraction reaction: SiH3F+H→SiH2F+H2 J. Phys. Chem. A 105 3967
- Li S-M Yu X Xu Z-F Li Z-S et al. 2001b Reaction path dynamics and theoretical rate constants for the SiH3Cl+H→SiH2Cl+H2 reaction by ab initio direct dynamics method J. Mol. Struct. (Theochem) 540 221
- Lide DR 1998 CRC Handbook of Chemistry and Physics 79th edn. CRC Press New York
- Mahan , AH , Gedvilas , LM and Webb , JD . 2000 . Si-H bonding in low hydrogen content amorphous silicon films as probed by infrared spectroscopy and x-ray diffraction . J. Appl. Phys. , 87 : 1650
- Gordon , Mark , S , David , JAB and Gano , R . 1983 . Ab initio studies of abstraction reactions xhn+ hydrogen (h2) .fwdarw. xhn+1 + hydrogen (h) (x = carbon, nitrogen, silicon, or phosphorus) . J. Am. Chem. Soc. , 105 : 5771
- McLean , AD and Chandler , GS . 1980 . Contracted gaussian basis sets for molecular calculations. i. second row atoms, z = 11 − 18 . J. Chem. Phys. , 72 : 5639
- Narusawa , U . 1994 . Si deposition from chlorosilanes. I. deposition modeling . J. Electrochem. Soc. , 141 : 2072
- Perdew , JP and Wang , Y . 1992 . Accurate and simple analytic representation of the electron-gas correlation energy . Phys. Rev. B , 45 : 13244
- Raghavachari , K , Trucks , GW , Pople , JA and Head-Gordon , M . 1989 . A fifth-order perturbation comparison of electron correlation energies . Chem. Phys. Lett. , 157 : 479
- Rollmann G Entel P 2003 The SiH4+H reaction (X=H,F,Cl): A theoretical study To be submitted to J. Chem. Phys. B.
- Roth , A and Comes , FJ . 1991 . Silicon film formation by reaction of active hydrogen with silane . Ber. Bunsenges. Phys. Chem. , 95 : 1296
- Schlegel , HB . 1982 . Optimization of equilibrium geometries and transition structures . J. Comp. Chem. , 3 : 214
- Tachibana , A , Kurosaki , Y , Yamaguchi , K and Yamabe , T . 1991 . Quantum chemical study of silicon carbide formation . J. Phys. Chem. , 95 : 6849
- Truhlar , DG and Gordon , MS . 1990 . From force fields to dynamics: Classical and quantal paths . Science , 249 : 491
- Vanderbilt , D . 1990 . Soft self-consistent pseudopotentials in a generalized eigenvalue formalism . Phys. Rev. B , 41 : 7892
- Vosko , SH , Wilk , L and Nusair , M . 1980 . Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis . Can. J. Phys. , 58 : 1200
- Yu , X , Li , S-M , Li , Z-S and Sun , C-C . 2000 . Direct ab initio dynamics studies of the reaction paths and rate constants of hydrogen atom with germane and silane . J. Phys. Chem. A , 104 : 9207
- Zhang , Q , Wang , S and Gu , Y . 2002 . Direct ab initio dynamics studies of the reactions of H with SiH4− n Cl n (n = 1 − 3) . J. Phys. Chem. A , 106 : 3796
- Zhang , Q , Wang , S , Wang , C and Gu , Y . 2001 . Ab Initio and kinetic calculations for the reactions of H with SiH4− n F n (n = 1 − 3) . Phys. Chem. Chem. Phys. , 3 : 4280