化学学报 ›› 1986, Vol. 44 ›› Issue (6): 623-626. 上一篇    下一篇

研究论文

势能面特征与过渡态熵及A因子

居冠之;冯大诚   

  1. 山东大学理论化学研究所
  • 发布日期:1986-06-15

Features of potential energy surfaces and their transition state entropies and A-factors

JU GUANZHI;FENG DACHENG   

  • Published:1986-06-15

关键词: 计算, 熵, 势能, 从头计算法, 反应速度常数, 过渡态理论, 势垒, 因子分析, 半经验方程, 势能面

Key words: CALCULATION, ENTROPY, POTENTIAL ENERGY, AB INITIO CALCULATION, REACTION RATE CONSTANT, TRANSITION STATE THEORY, POTENTIAL BARRIER, FACTOR ANALYSIS, SEMIEMPIRICAL EQUATIONS, POTENTIAL ENERGY SURFACES

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