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

Abstract:

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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 et al., "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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Price:

$35.00

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