高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (4): 351.

• 研究论文 • 上一篇    下一篇

分子振动力常数计算中的Λ矩阵和F矩阵的性质

鄢国森, 孙泽民, 肖慎修, 周学锋   

  1. 四川大学化学系
  • 收稿日期:1984-11-24 出版日期:1986-04-24 发布日期:1986-04-24

Nature of the ∧ and the F Matrix in the Calculation of Force Constants of Molecular Vibration

Yan Guosen, SUQ Zemin, Xiao Shcnxiu, Zhou Xuefeng   

  1. Dept. of Chem. Sichuan Univ. Chengdu
  • Received:1984-11-24 Online:1986-04-24 Published:1986-04-24

摘要: 在由G矩阵因解和频率确定力常数的计算中,找到了适用于任意维A矩阵相对于L矩阵按对称坐标排列顺序的关系;用逆酉变换得到了由复合力常数Fs计算FR的一般方法;确立了FR按对称块的加和性。以尿素等分子为例,用一般价力场计算了全部力常数FR,频率计算值(低频部分)更符合实验结果。

Abstract: In the determinnation of force constants from frequencies and factorization of Gmatrix, an ordering relationship of Amatrix (may be n dimensional) relative to Lmatrix is found according to the ordering of symmetry coordinates. With the help of inverse unitary transformation, a general method to calculate FR from constants FR is established. The additivity of FR depending on the symmetry block is determined to be true. All the force constants in non-planar and planar of urea, thiourca and sclenourca molecule were calculated by general valence force field. The calculated values of frequencies were compared with other data given in the literature. It was shown that the present calculation gives good agreement with the experimental results.

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