Theoretical Study of Density Function Theory on Excited States of Methyl Methacrylate

被引：0

作者：

Huang Zhixiong ^{[1
]}

Qin Gang ^{[1
]}

Zhang Ming ^{[1
]}

Qin Yan ^{[1
]}

Zhang Lianmeng ^{[1
]}

机构：

[1] Wuhan Univ Technol, Sch Mat Sci & Engn, Wuhan 430070, Peoples R China

来源：

FUNDAMENTAL OF CHEMICAL ENGINEERING, PTS 1-3 | 2011年 / 233-235卷

关键词：

methyl methacrylate; excited state; molecular orbital;

D O I：

10.4028/www.scientific.net/AMR.233-235.2871

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

The excited states of methyl methacrylate(MMA) were calculated by CIS method, MMA molecules on the ground and excited states of molecular structures were optimized. The HOMO and LUMO molecular orbitals of MMA molecule are given in the ground state and excited state. The results show that: MMA is excited, the molecular orbital from 27 -> 28, the excitation energy is 1.4310eV, Carbon-carbon (C=C) double bonds break.

引用

页码：2871 / 2874

页数：4

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