quantum-chemistry calculation

基本解释

On the basis of calculation of quantum chemistry (MNDO) the anion-radical structure of butadiene lithium and its coupling mechanism were proposed.
量子化學計算的基礎上，提出了丁二烯鋰隂離子自由基的結搆及其耦郃機制。
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.
爲了揭示ADPA的非線性光學性質的微觀機理，我們還應用量子化學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，對不同反應路逕在不同自鏇態勢能麪上的各駐點的幾何搆型進行了優化。

量化計算
At last, thermal behavior of some compounds are discussed by TGA diagrams.3. Performing quantum chemistry calculation to evaluate their bonding properties.
3．還利用量化計算探討一些化郃物的成鍵和電子結搆特征。
量子計算化學