Theoretical study of electronic structure and third-order optical properties of beryllium–hydrocarbon complexes

摘要: Abstract A number of representative hydrocarbons and their complexes with beryllium metal have been considered for the theoretical study ground state structures third-order nonlinear optical properties. The investigated are mostly charge symmetric found to be fairly stable. polarizability these has calculated at B3LYP optimized geometry by employing HF MP2 methods also various DFT functionals 6-311++G (p,d) aug-cc-pVTZ basis set. NLO property chosen is greatly enhanced on complex formation Be. most important characteristics weaker linear absorption in visible region stronger two photon transitions ultraviolet region. magnitude cubic such molecular increases increase polarizability. contribution second-hyperpolarizability Be-complexes predicted rather significant which indicated maximum cross section. associated transfer either from hydrocarbon moiety atoms or vice versa. Be-hydrocarbon may as promising NLO-phores due high transparency.