The anharmonic force field and equilibrium structure of methane
The anharmonic force field and equilibrium structure of methane
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DOI：
10.1080/00268977900101401
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发表时间：
1979-06
影响因子：
1.7
通讯作者：
D. L. Gray;A. G. Robiette
中科院分区：
文献类型：
--
作者：
D. L. Gray;A. G. Robiette
甲烷的非简谐力场已被细化，以适应同位素种类 12CH4、13CH4、12CH4、12CH3D、12CHD3 和 12CH2D2 的光谱数据。十三个立方力常数中的六个已通过实验确定，其余立方常数固定为从头计算得出的值。四次力场非常粗糙，只对frrrr进行了细化。然而，我们得出的结论是，三次和四次力场尽管受到限制，但在重新结构和二次力场的实验测定方面提供了相当大的改进。平衡键长为 r e(CH) = 1·0858 ± 0·001 A。
The anharmonic force field of methane has been refined to fit spectroscopic data from the isotopic species 12CH4, 13CH4, 12CH4, 12CH3D, 12CHD3 and 12CH2D2. Six of the thirteen cubic force constants have been determined experimentally, the remaining cubic constants being fixed at values derived from ab initio calculations. The quartic force field is very crude, in that only frrrr has been refined. It is concluded however that the cubic and quartic force fields, even though they are subject to limitations, provide a considerable improvement in the experimental determination of the r e structure and the quadratic force field. The equilibrium bond length is found to be r e(CH) = 1·0858 ± 0·001 A.