论文信息 - An ab initio study of the thermal decomposition of dichlorosilane

An ab initio study of the thermal decomposition of dichlorosilane

The reactants, products and transition states for the two lowest channels of the thermal decomposition of dichlorosilane were optimized at the MP2/6–311 + G(2df, 2p) and QCISD/6–311 + G(2df, 2p) levels of theory. Corrections to the energy were calculated at the QCISD(T)/6–311G(2df, 2p) and MP2/6–311 + + G(3df,3pd) levels of theory and were used to estimated the QCISD(T)/6–311 + + G(3df,3pd) energies. The barrier for the SiH2Cl2 → SiHCl + HCl decomposition channel is found to be 1.9 kcal/mol lower than for SiH2Cl2 → SiCl2 + H2.

H. Bernhard Schlegel | H. Schlegel | Joanne M. Wittbrodt | J. Wittbrodt

[1] L. Radom,et al. Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies , 1993 .

[2] H. Bernhard Schlegel,et al. An ab initio MO study of the thermal decomposition of chlorinated monosilanes, SiH4-nCln (n = 0-4) , 1993 .

[3] William L. Hase,et al. Chemical kinetics and dynamics , 1989 .

[4] W. Breiland,et al. Kinetics of the reactions of HSiCl with SiH4 and SiH2Cl2 , 1986 .

[5] Krishnan Raghavachari,et al. Gaussian-2 theory for molecular energies of first- and second-row compounds , 1991 .

[6] A. M. Ronn,et al. Infrared multiple photon dissociation of dichlorosilane: The production of electronically excited SiCl2 , 1985 .

[7] H. Schlegel,et al. Heats of Formation of SiHmCln Calculated by ab Initio Molecular Orbital Methods , 1993 .

[8] John E. Carpenter,et al. Validity of additivity approximations used in GAUSSIAN‐2 theory , 1992 .