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

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.

Methyl orbital signatures in 2-amino-1-propanol

“…Structures and spectra of molecules have aroused the interest of many people. [1,2] Chiral amino alcohol derivatives are important constituents of molecules, which play a role in life-related processes, such as transmission of nerve impulse and building of cell membranes. For this reason, understanding the dynamics of amino alcohol through the analysis of their structural and chemical properties is of great importance.…”

“…b) MP2/6-311++G(2d,2p) and c) microwave spectroscopy from Refs [20]. and[21], d) MP2/6-31G* from Ref [2],. e) from Ref [22]…”