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(jì)算的數(shù)據(jù)與相應(yīng)的實(shí)驗(yàn)數(shù)據(jù)，發(fā)現(xiàn)DFT計(jì)算結(jié)果與實(shí)驗(yàn)結(jié)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(jì)算化學(xué)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(jié)合鮑林鍵焓假設(shè)，提出了一種熱力學(xué)估算方法，計(jì)算結(jié)果表明，該反應(yīng)熱力學(xué)上可能發(fā)生，且是一個(gè)放熱反應(yīng)。
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