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

Zhi Xong Huang; Gang Qin; Ming Zhang; Yan Qin; Lian Meng Zhang

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

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 233-235Theoretical Study of Density Function Theory on...

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.

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Periodical:

Advanced Materials Research (Volumes 233-235)

Pages:

2871-2874

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.233-235.2871

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Online since:

May 2011

Authors:

Zhi Xong Huang, Gang Qin, Ming Zhang, Yan Qin, Lian Meng Zhang

Keywords:

Excited State, Methyl Methacrylate, Molecular Orbital

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