甲酸分子内质子转移过程的分子轮廓的动态变化

在MP2/6-311+G(d,p)水平下,获得甲酸分子内质子转移反应的过渡态,并在MP2/6-31G(d)水平下,研究了该反应的反应路径(IRC).沿着IRC反应路径选取了9个特征点,使用MELD精密从头计算中的CISD/3-21+G(d,p)方法,结合我们自编的分子形貌程序,绘制了甲酸的分子形貌以及其分子界面的特征轮廓,定义和计算了分子形貌轮廓参数包括分子形貌轮廓(R)以及电子密度(ED)],比较了各原子端轮廓值与孤立原子半径的相对大小,反映了甲酸分子形貌轮廓的动态变化,以及该反应过程中电子密度的变化.生动形象地展现了甲酸分子内质子转移过程中的空间和前沿电子密度的动态变化信息,清晰地再现了电子的转移过程.为该反应,提供了一种微观认识.

Continuous change in molecular face about the process of proton transfer in the formic acid

We have investigated the process of the proton transfer in the formic acid, first obtained transition state at MP2/6-311 ＋ G（d, p） level, and then determined reaction routes （IRC） at MP2/6- 31G（d） level . We selected nine points along with IRC. The molecular faces and the molecular inter- face characteristic contours of formic acid were depicted and discussed by using the CISD in MELD package combination with our in-house MF program with the 3-21＋G（d,p） basis set. The structure parameters of the molecular face contours Eincluding the molecular face contours（R） and the elec- tronic density（ED）] of atomic regions in formic acid were shown. The parameters of the regions of atoms were compared with the boundary radii of corresponding isolated atoms. The spatial dynamic changing features of proton transfer process of formic acid were vividly exhibited. And the process of the electron transfer was depicted. It provides us a new microscopic understanding.