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 second-order NLO properties of a series of tri-nuclear transition metal clusters with incomplete cubane-like structures were studied by using the first-principle quantum chemical method.
研究了具有欠完整立方烷构型的过渡金属原子簇分子的二阶非线性光学性质。
Study on the quantum chemical calculations is performed by means of MNDO method on VAX8350 computer for rubescensine A and its acetylate derivative.
本文用MNDO方法在VAX8350计算机上对冬凌草甲素及其乙酰衍生物进行了量子化学计算研究。
The B_2C_3 cluster was studied by using quantum chemical ab initio method. Various possible structures, related vibrational spectra and binding energies were calculated.
用量子化学从头计算方法研究了B_2C_3簇各种可能的空间结构，计算了相应的振动光谱和结合能。
The geometry, electronic structure and vibrational spectrum of B_8N_ (12) cluster were studied by using quantum chemical ab initio method, and its stability and properties were discussed.
用量子化学从头计算方法研究B_8N _(12)的几何构型、电子结构和振动光谱，讨论其稳定性和化学反应性质。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
采用量子化学从头算的方法，对电离势、前线轨道能级和共轭能进行了计算。
Using a semi empirical quantum mechanical method (PM3), we calculated the potential barriers of reactions of chemical vapor deposition (CVD) diamond films on Si(111) substrate.
本文采用PM3方法，计算了化学汽相沉积金刚石薄膜成核与生长阶段反应势垒。
The quantum chemical CNDO/2 method is used for calculating the reduced model of xanthate adsorption onto the minerals of copper sulphide or oxide.
用量子化学的CNDO/2方法，计算了黄药与硫化铜矿物、 氧化铜矿物吸附体系简化模型。
The quantum chemical CNDO/2 method is used for calculating the reduced model of xanthate adsorption onto the minerals of copper sulphide or oxide.
用量子化学的CNDO/2方法，计算了黄药与硫化铜矿物、 氧化铜矿物吸附体系简化模型。
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