Infrared spectrum and NMR chemical shifts of Si (CH3)2O double free radical were calculatedemploying density functional theory(DFT) with the basis sets 6 - 311 + G(2d, p). Excited states, dipole momentand energy of Si...Infrared spectrum and NMR chemical shifts of Si (CH3)2O double free radical were calculatedemploying density functional theory(DFT) with the basis sets 6 - 311 + G(2d, p). Excited states, dipole momentand energy of Si(CH3 )2O double free radical were also calculated using time dependent density function theory(TD-DFT) with the same basis sets. It is found that the external electric field along the X,Y and Z axis affectdifferently on the excited states and other properties of Si(CH3)2O double free radical.展开更多
文摘Infrared spectrum and NMR chemical shifts of Si (CH3)2O double free radical were calculatedemploying density functional theory(DFT) with the basis sets 6 - 311 + G(2d, p). Excited states, dipole momentand energy of Si(CH3 )2O double free radical were also calculated using time dependent density function theory(TD-DFT) with the same basis sets. It is found that the external electric field along the X,Y and Z axis affectdifferently on the excited states and other properties of Si(CH3)2O double free radical.
