本文選題：從頭算法　切入點：氫鍵　出處：《材料科學(xué)與工程學(xué)報》2017年04期 　論文類型：期刊論文

【摘要】：采用軟件Hperchem中的從頭算法研究HEDP(羥基亞乙基二膦酸)中質(zhì)子的傳遞過程。本文選用了STO-3G、3-21G、6-31G、6-31G*、6-31G**為基組來優(yōu)化HEDP的分子結(jié)構(gòu),實驗結(jié)果表明6-31G為最優(yōu)基組。利用該最優(yōu)基組優(yōu)化結(jié)構(gòu),得到HEDP單重態(tài)穩(wěn)定結(jié)構(gòu)。通過H+與磷酸中P=O、P-O、P-O締合得到HEDP的雙重態(tài)穩(wěn)定結(jié)構(gòu)。分析H~+與上述三種環(huán)境中氧原子的結(jié)合能,結(jié)果表明H+與C-O中氧原子結(jié)合時,分子中多個氫原子處于被激活狀態(tài),具有較高能量,容易脫離體系形成H~+,這個過程有利于質(zhì)子的傳遞。
[Abstract]:The ab initio algorithm in software Hperchem is used to study the proton transport process in HEDP. in this paper, the molecular structure of HEDP is optimized by using STO-3Gn3-21Gn3-21Gn6-31GGna-6-31GG * as the base set. The experimental results show that 6-31G is the optimal base set, and the optimized structure is obtained by using this optimal group. The double state stable structure of HEDP is obtained by associating H with PnOOP-OOP-O in phosphoric acid. The binding energy of H ~ with oxygen atoms in the above three environments is analyzed. The results show that the binding energy of H to oxygen atoms in C-O is obtained. A number of hydrogen atoms in the molecule are activated and have high energy and are easily separated from the system to form H ~, which is beneficial to the proton transport.
【作者單位】： 武漢理工大學(xué)材料科學(xué)與工程學(xué)院;
【基金】：國家自然科學(xué)基金資助項目(21076167);國家自然科學(xué)基金資助項目(21276202)
【分類號】：O56
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本文編號：1569526