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2008 Volume 17 Issue 6
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Zhang Li, Luo Wen-Lang, Ruan Wen, Jiang Gang, Zhu Zheng-He. 2008: Ground state for CH2 and symmetry for methane decomposition, Chinese Physics B, 17(6): 2023-2026.
Citation: Zhang Li, Luo Wen-Lang, Ruan Wen, Jiang Gang, Zhu Zheng-He. 2008: Ground state for CH2 and symmetry for methane decomposition, Chinese Physics B, 17(6): 2023-2026.
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Ground state for CH2 and symmetry for methane decomposition

  • Institute of Atomic and Molecular Physics, Sichuan University, Chengdu,610065, China

  • Available Online: 30/06/2008
  • Fund Project: the Joint Funds of the National Natural Science Foundation of China (Grant 10576029)
  • Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the ground state is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the ground state of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.
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Ground state for CH2 and symmetry for methane decomposition

  • Available Online: 30/06/2008

Abstract: Using the different level of methods B3P86, BLYP, B3PW91, HF, QCISD, CASSCF (4,4) and MP2 with the various basis functions 6-311G**, D95, cc-pVTZ and DGDZVP, the calculations of this paper confirm that the ground state is X3B1 with C2v group for CH2. Furthermore, the three kinds of theoretical methods, I.e. B3P86, CCSD(T, MP4) and G2 with the same basis set cc-pVTZ only are used to recalculate the zero-point energy revision which are modified by scaling factor 0.989 for the high level based on the virial theorem, and also with the correction for basis set superposition error. These results are also contrary to X3Σ-g for the ground state of CH2 in reference. Based on the atomic and molecular reaction statics, this paper proves that the decomposition type (1) I.e. CH4→CH2+H2, is forbidden and the decomposition type (2) I.e. CH4→CH3+H is allowed for CH4. This is similar to the decomposition of SiH4.

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