Paper Title:
Theoretical Study of Density Function Theory on Excited States of Methyl Methacrylate
  Abstract

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.

  Info
Periodical
Advanced Materials Research (Volumes 233-235)
Edited by
Zhong Cao, Lixian Sun, Xueqiang Cao, Yinghe He
Pages
2871-2874
DOI
10.4028/www.scientific.net/AMR.233-235.2871
Citation
Z. X. Huang, G. Qin, M. Zhang, Y. Qin, L. M. Zhang, "Theoretical Study of Density Function Theory on Excited States of Methyl Methacrylate", Advanced Materials Research, Vols. 233-235, pp. 2871-2874, 2011
Online since
May 2011
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