Armchair single walled carbon nanotubes (3, 3) with different lengths were studied by AM1 and PM3 methods.
用半经验的AM1和PM3方法，对不同长度的扶手椅型单壁碳纳米管(3,3)进行了理论研究。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
The geometries of neutral indole and phenol, as well as their cation radicals and anion radicals, have been optimized by using AM1 method.
用AM 1半经验方法，优化了吲哚和苯酚中性分子、正离子自由基和负离子自由基的几何构型。
The electronic structures and the non-linear optical properties of some asymmetrically substituted phthalocyanines have been studied using the AM1 method.
利用AM1方法计算多种酞菁不对称取代物的电子结构与非线性光学特性，并探讨它们之间的关系。
The electronic structures of 10 kinds of D-form and L-form amino acids have been investigated by employing AM1 semiempirical quantum chemical method firstly.
首次采用AM1半经验量子化学计算方法研究了10种D型和L型氨基酸的电子结构。
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 electronic structures of 20 nitrogen, sulfur heterocrown ether compounds with side substitute of halogen and trihalomethyl have been calculated by means of AM1.
用AM1 方法计算了20 个卤素及三卤甲基侧取代氮、硫杂冠化合物分子的电子结构。
The cycloaddition reaction of dichlorocarbene with C60 has been studied by using the semi-empirical method AM1. A reasonable mechanism of the reaction has been suggested.
用半经验am 1方法研究了C _(60)与单态二氯卡宾环加成反应的反应机理。
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。
Their geometric configurations have been optimized by RHF/AM1. Their electronic spectra have been calculated by RHF/CIS. The calculated results are essentially consistent with experimental values.
采用量子化学计算方法，用RHF／AM1方法优化其构型，用RHF／CIS方法计算其电子光谱，计算结果与实验值基本吻合。
Their geometric configurations have been optimized by RHF/AM1. Their electronic spectra have been calculated by RHF/CIS. The calculated results are essentially consistent with experimental values.
采用量子化学计算方法，用RHF／AM1方法优化其构型，用RHF／CIS方法计算其电子光谱，计算结果与实验值基本吻合。
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