泰山学院学报
泰山學院學報
태산학원학보
JOURNAL OF TAISHAN UNIVERSITY
2012年
3期
99-102
,共4页
乳清%CPCM溶剂模型%B3LYP
乳清%CPCM溶劑模型%B3LYP
유청%CPCM용제모형%B3LYP
orotic acid%CPCM solvation model%B3LYP
本文研究了CPCM溶剂模型对乳清酸异构体相对能量和氢转移过程能垒的影响．计算结果表明，默认的UAO定义原子半径不能估计氢转移过渡态的能量，而采用UAKS半径可得到合理的结果．
本文研究瞭CPCM溶劑模型對乳清痠異構體相對能量和氫轉移過程能壘的影響．計算結果錶明，默認的UAO定義原子半徑不能估計氫轉移過渡態的能量，而採用UAKS半徑可得到閤理的結果．
본문연구료CPCM용제모형대유청산이구체상대능량화경전이과정능루적영향．계산결과표명，묵인적UAO정의원자반경불능고계경전이과도태적능량，이채용UAKS반경가득도합리적결과．
In the present work, we investigate the influence of the CPCM solvation model on the relative energies and the energy barriers of hydrogen - transfer process involving the isomers of orotic acid. Our computational results prove that the default UAO atomic radius can not be employed to estimate the energies of the H -shift transition states, but reasonable results can be obtained using the UAKS radius.
