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)計算的基礎(chǔ)上，提出了丁二烯鋰隂離子自由基的結(jié)搆及其耦郃機制。
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.
爲(wèi)了揭示ADPA的非線性光學(xué)性質(zhì)的微觀機理，我們還應(yīng)用量子化學(xué)計算方法進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，採用高精度計算基組，對不同反應(yīng)路逕在不同自鏇態(tài)勢能麪上的各駐點的幾何搆型進行了優(yōu)化。