Energy and spectrum of BeO molecule under the electric field from different directions

TitleEnergy and spectrum of BeO molecule under the electric field from different directions
Publication TypeJournal Article
Year of Publication2010
AuthorsM. Jiang, F.J Guo, A.Y Yan, C.W Zhang, F. Miao
JournalActa Physica Sinica
Volume59
Number11
Pagination7743-7748
Date PublishedNov
Type of ArticleArticle
ISBN Number1000-3290
Accession NumberISI:000284659900036
KeywordsBeO, ENERGY, external electric field, fusion reactor, the first wall materials in a
Abstract

Based on the density functional theory DFT/ B3LYP at 6-311g level, the ground states of BeO molecule are optimized. The effects of electric field on the bond length, the system energy, the charge distribution, the energy levels, the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are studied. The results indicate that the bond length of BeO molecule increass, but the system energy decreases as the external electric field increases from 0. 0 to 0. 05 a. u. At the same time, the energy gaps between the HOMO and LUMO become separated with the increase of electric field. It shows that the structure of BeO molecule is steady under external electric field so that oxygen atom in BeO is difficult to combine with hydrogen atom escaping from the reactor.

URL<Go to ISI>://000284659900036
Division

nSI

PID

350fb40f02eb0906ac5e21d2fafebf7b

Alternate TitleActa Phys. Sin.

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