quantum-chemistry calculation

常见例句

On the basis of calculation of quantum chemistry (MNDO) the anion-radical structure of butadiene lithium and its coupling mechanism were proposed.
量子化学计算的基础上，提出了丁二烯锂阴离子自由基的结构及其耦合机制。
The properties of ADPA were calculated by the method of quantum chemistry calculation and the microcosmic mechanism of non-linear optics properties of ADPA was explained.
为了揭示ADPA的非线性光学性质的微观机理，我们还应用量子化学计算方法进行了初步的理论研究。
Firstly, for each reaction system, all molecular geometries were fully optimized on respective ground state and the lowest excited state PESs by high-level quantum chemistry calculation methods.
首先，采用高精度计算基组，对不同反应路径在不同自旋态势能面上的各驻点的几何构型进行了优化。