bond enthalpy

基本解釋

Compared with experimental data of bond enthalpy, the calculated results by DFT coincide well.
比較鍵焓計算的數據與相應的實驗數據，發(fā)現DFT計算結果與實驗結果吻合得較好；
After extending the cleaving-redeformation model for estimating the bond energies, a method for estimating the enthalpy changes of forming carbene has been put forward.
本文推廣了計算化學鍵能的劈裂更變模型，提出了一種估算生成卡賓的焓變的方法。
With Pauling bond enthalpy, a thermodynamic estimation method was proposed. The calculation result shows that the reaction may occur on thermodynamics, and is an exothermic reaction.
結合鮑林鍵焓假設，提出了一種熱力學估算方法，計算結果表明，該反應熱力學上可能發(fā)生，且是一個放熱反應。
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