首页 | 本学科首页   官方微博 | 高级检索  
文章检索
  按 检索   检索词:      
出版年份:   被引次数:   他引次数: 提示:输入*表示无穷大
  收费全文   1篇
  完全免费   1篇
  物理学   2篇
  2013年   1篇
  2009年   1篇
排序方式: 共有2条查询结果,搜索用时 187 毫秒
1
1.
利用超简谐振动近似的有效二阶微扰法(VPT2)和变异微扰法(VCI-P)两种静态方法,以及在300和600K下的密度泛函分子动态轨线振动分析方法进行量子力学的振动计算. 比较了这四种方法对于基频跃迁频率和对应的中红外光谱在相同的B3LYP/6-31+G(d,p)基组描述电子结构前提下所得到的计算结果. 总结了对于半刚性和柔性分子的主要结果,并且对这些计算方法的优缺点进行了比较.  相似文献
2.
The hydrogen bonded complexes between phenol derivatives and methyl acetate and methyl chloroacetate were studied in carbon tetrachloride solution by FTIR spectroscopy. Temperature variation studies were used to evaluate both formation constants and the enthalpies of complex formation. It is shown that the relative values of enthalpies associated with the hydrogen bonding process in the various studied systems depend mainly on the electron releasing ability of the phenol substituents as well as on the polarization state of the carbonyl bond of the ester. In addition, it is also shown that the observed shifts in the carbonyl stretching frequency upon complexation can be correlated with ΔH, thus providing a useful indirect way of measuring the strength of the hydrogen bond.  相似文献
1
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号