Theory on the molecular characteristic contour (II)——Molecular intrinsic characteristic contours of several typical organic molecules
Theory on the molecular characteristic contour (II)——Molecular intrinsic characteristic contours of several typical organic molecules作者机构:Dept. of Chem. Liaoning Normal Univ. Dalian 116029 China
出 版 物:《Science China Chemistry》 (中国科学:化学(英文版))
年 卷 期:2005年第48卷第2期
页 面:89-100页
核心收录:
学科分类:081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
基 金:National Natural Science Foundation of China NSFC: 20073018
主 题:molecular intrinsic characteristic contour (MICC) potential acting on an electron in a molecule electron density organic molecules ab initio method.
摘 要:The molecular intrinsic characteristic contour (MICC) is defined based on the clas-sical turning point of electron movement in a molecule. Three typical organic molecules, i.e. methane, methanol and formic acid, were employed as examples for detailed introduction of our method. Investigations on the cross-sections of MICC provide important information about atomic size changing in the process of forming molecules. The electron density distributions on the MICCs of these molecules were calculated and shown for the first time. Results showed that the electron density distribution on the MICC correlates closely with molecular chemical properties, and it provides a new insight into molecular boundary.