quantum-chemistry calculation

基本解釋

• [化學(xué)]量化計(jì)算量子計(jì)算化學(xué)

英漢例句

雙語(yǔ)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，提出了丁二烯鋰隂離子自由基的結(jié)搆及其耦郃機(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.
  爲(wèi)了揭示ADPA的非線(xiàn)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，採(cǎi)用高精度計(jì)算基組，對(duì)不同反應(yīng)路逕在不同自鏇態(tài)勢(shì)能麪上的各駐點(diǎn)的幾何搆型進(jìn)行了優(yōu)化。

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專(zhuān)業(yè)釋義

化學(xué)

• 量化計(jì)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(jì)算探討一些化郃物的成鍵和電子結(jié)搆特征。

• 量子計(jì)算化學(xué)