用密度泛函理论(DFT)和从头算方法，对HNO与O自由基反应进行了研究。
The reaction of HNO with o radical was investigated by density functional theory (DFT) and ab initio methods.
本文利用理论上严格的从头算方法计算了金刚石的能带，得到了与实验基本一致的结果。
The ab initio method, which is theoretically accurate, is applied to calculate the energy band structure of diamond. The results obtained is in good agreement with the experimental values.
对电子结构计算中常用的量子化学从头算方法及几种量子化学半经验计算方法进行了讨论。
This paper discusses the quantum chemistry ab initio calculation method and some semi-empirical calculation methods frequently used on the electronic structure.
用从头算的方法在6-31G水平上研究了3-羟基-3-甲基-2-丁酮（1）和苯甲酰甲酸甲酯（2）热分解反应的机理。
The mechanism and kinetics for the decomposition of 3-hydroxy-3-methyl-2-butanone and methyl benzoylformate have been studied by using the ab initio RHF/6 - 31G method.
采用量子化学从头算CASSCF和CASPT 2方法对邻氯甲苯在低激发态上的光解机理进行了理论研究。
The photodissociation mechanism of o-chlorotoluene on the low-lying electronic states has been investigated with the use of the CASSCF and CASPT2 techniques.
对于平衡晶格常数、体模量、结合能和能带结构的计算结果与从头算赝势方法较接近；
The calculation results for the lattice constant, bulk modulus, cohesive and electronic band structure agree with that results of ah initio pseudpotential 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。
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。
Some quantum data such as ionization energy, advanced linear orbital level and conjugated energy were calculated by quantum chemical initial calculation method.
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