quantum-chemistry calculation

常見例句

On the basis of calculation of quantum chemistry (MNDO) the anion-radical structure of butadiene lithium and its coupling mechanism were proposed.
量子化學(xué)計(jì)算的基礎(chǔ)上，提出了丁二烯鋰陰離子自由基的結(jié)構(gòu)及其耦合機(jī)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.
為了揭示ADPA的非線性光學(xué)性質(zhì)的微觀機(jī)理，我們還應(yīng)用量子化學(xué)計(jì)算方法進(jìn)行了初步的理論研究。
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，采用高精度計(jì)算基組，對不同反應(yīng)路徑在不同自旋態(tài)勢能面上的各駐點(diǎn)的幾何構(gòu)型進(jìn)行了優(yōu)化。