几种醇类阳离子的密度泛函理论研究  

Density Functional Theory Study on Some Alcohol Cations

作　　者：裴玉微[1] 王媚[1] 李文佐[1] 程建波[1] 宫宝安[1] 

机构地区：[1]烟台大学化学化工学院,山东烟台264005

出　　处：《烟台大学学报（自然科学与工程版）》2012年第3期170-173,共4页Journal of Yantai University(Natural Science and Engineering Edition)

基　　金：国家自然科学基金资助项目(21103145);山东省自然科学基金资助项目(ZR2009BQ006);烟台大学博士科研基金资助项目(HY05B30)

摘　　要：用B3LYP方法及6-31G(d,p)、6-31+G(d,p)、6-311G(d,p)和6-311+G(d,p)基组,对若干醇类阳离子CH3OH+、CH3CH2OH+和CH3CH2CH2OH+做了理论研究,优化了它们的电子基态的结构,计算了对应分子的垂直电离势(VIP)和绝热电离势(AIP).结果表明,这些离子的对称性与对应分子相同;自然布居分析计算表明,这些离子的正电荷主要分布在各H原子上;B3LYP/6-311+G(d,p)级别上计算的各分子的VIP值和实验值符合得很好.The CH3OH ＋ , CH3CH2OH ＋ , and CH3CH2CH2OH ＋cations are studied using the DFT B3LYP method in conjunction with 6-31G（d, p）, 6-311G（d, p）, 6-31 ＋G（d, p）, and 6-311 ＋G（d, p） basis sets. The geometries of the ground-state cations are optimized. The vertical ionization potentials （VIPs） and adiabatic ionization potentials （AIPs） of their parent molecules are calculated. The calculated results indicate that the symmetries of the three cations are as same as their parent molecules. The natural population analysis calculations indicate that the positive charge resides mainly at the H atoms. The B3LYP/6-311 ＋ G （d, p） calculated VIP values of CH3OH, CH3CH2OH, and CH3CH2CHzOH molecules are in good agreement with the available experiments.

关 键 词：CH3OH+ CH3CH2OH+ CH3CH2CH2OH+ 结构 电离势 B3LYP 

分 类 号：O641[理学—物理化学]