高等学校化学学报

高等学校化学学报 ›› 1984, Vol. 5 ›› Issue (4): 571.

• 研究简报 • 上一篇    下一篇

Mg2+等双原子体系的力常数计算

戴定国, 陈念贻   

  1. 同济大学化学系
  • 收稿日期:1982-11-25 出版日期:1984-10-24 发布日期:1984-10-24

Quantum Chemical Calculation of the Force Constants of Mg2+ and Other Diatomic Systems

Dai Dingguo, Chen Nianyi   

  1. Department of Chemistry, Tongji University, Shanghai
  • Received:1982-11-25 Online:1984-10-24 Published:1984-10-24

PDF (PC)

摘要： 力常数是分子的重要物理量.Newton[1]等用量子化学从头计算法计算分子振动力常数,结果恒偏高.若用K′=K/1.2式校正,则与实测值相符.本文报导我们用量子化学从头计算法计算Mg2+等双原子体系力常数和有关物理量的结果.

Abstract: The force constants of HF, Mg2+, Mg22+ and [HeNe]2+ were calculated by ab initio method of quantum chemical calculation. Some ther-modynamic quantities of these chemical species, including the S700K0 and △Hf0 of Mg22+ ion, were estimated.

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