Huckel molecular orbital method;
休克尔分子轨道方法；
Ab initio molecular orbital method has been employed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。
Ab initio molecular orbital method has been empolyed, in this paper, to study the mechanism of the hydrolysis of acetylcholine.
本文对乙酰胆碱水解反应历程进行了从头算分子轨道研究。
The molecular orbital coefficients are determined by means of a semiempirical method in the calculation.
计算中，用半经验方法确定了分子轨道系数。
The electronic structure of products and reactants were studied by molecular orbital PM3 method. The reaction enthalpies and optimized configuration for products were obtained.
用半经验的量子化学PM3方法研究了反应物和产物的电子结构，得到了产物的最优构型和电荷键序分布以及反应焓变。
The reaction mechanism of 4-methyl-5-ethenyl-heptanitril e oxide cycloaddition is studied with the molecular orbital AM1 method and transit ion state theory.
用过渡状态理论和量子化学AM1方法，对4 甲基5 烯庚腈氧化物环加成反应机理进行了研究。
The reaction mechanism of 8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory.
用过渡态理论和AM 1方法，对8-二甲基- 7-甲氧基- 5 -烯-壬腈氧化物分子内环加成反应机理进行了研究。
The reaction mechanism of 8-dimethyl-7-methoxy-5-ethenyl-nonanenitrile oxide cycloaddition has been studied with the molecular orbital AM1 method and transition state theory.
用过渡态理论和AM 1方法，对8-二甲基- 7-甲氧基- 5 -烯-壬腈氧化物分子内环加成反应机理进行了研究。
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