Open AccessStudy on structure characteristics of MgO molecule under external electric field
Author(s) -
Dou Huang,
Fanhou Wang,
Min Jun,
Zhu Zheng-He
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.3052
Subject(s) - electric field , homo/lumo , excitation , atomic physics , bond length , infrared , ground state , energy (signal processing) , intensity (physics) , field (mathematics) , materials science , band gap , physics , molecule , molecular physics , condensed matter physics , optics , quantum mechanics , mathematics , pure mathematics
The influence of external electric field ranging from -003 to 003 a.u. on the equilibrium geometry, HOMO energy level, LUMO energy level, energy gap, harmonic frequency and infrared intensity of MgO ground state molecule is investigated by employing the density functional methods B3LYP with basis sets 6-311+G2DF. The results show that the LUMO energy level, energy gap and harmonic frequency decrease, but the total energy increases with increasing external field. The bond length is proved firstly decreasing, then increasing, however, the HOMO energy level is proved firstly increasing, then decreasing with increasing external field. The maximum of HOMO energy level and minimum of bond length are -021765 a.u. at F=001 a.u. and 017397 nm at F=002 a.u, respectively. The external electric field has effect on excitation energies, oscillator strengths and the position and intensity of infrared spectrum.