%0 Journal Article
%T 氢键的量子化学研究(二)<br>A Quantum Chemistry Study of Hydrogen Bonds (2)
%A 周光耀
%J Journal of Advances in Physical Chemistry
%P 58-74
%@ 2168-6130
%D 2016
%I Hans Publishing
%R 10.12677/JAPC.2016.52007
%X <div style=\"text-align:justify;\">
	<span style=\"line-height:1.5;font-size:14px;\">本文通过MP4(SDQ)等量子化学方法和6-311++G**基组，对各种类型氢键选择有代表性分子进行了计算，观察了形成氢键前后的MO和Δρ。用氢键新概念研究了蓝移氢键的形成机理。提出了分子中隐性相互作用的多种形式。讨论了氢键新概念对以往氢键研究的继承、包容和发展。<br />
Via quantum chemistry methods such as MP4(SDQ) and 6-311++G** basis-set, we conducted cal-culations on selected representative molecules that involved in various kinds of hydrogen bonds (H-bonds), and examined molecular orbitals as well as electron density difference (Δρ) before and after formation of H-bonds. We investigated formation mechanism of blue-shifted H-bonds by means of a new concept about H-bonds, proposed multiple forms of implicit interactions in molecules, and discussed inheritance, inclusion and development of the new concept about H-bonds with respect to past H-bonds studies.</span> 
</div>
%K 量子化学，氢键，氢键新概念，蓝移氢键<br>Quantum Chemistry
%K Hydrogen Bond
%K A New Concept about H-Bond
%K Blue-Shifted Hydrogen Bond
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=17710