We made an extended study on the structure and properties of the low-lying electronic states of ethynyl substituted aniline and their cations. We performed these calculations using density functional theory method（B3...We made an extended study on the structure and properties of the low-lying electronic states of ethynyl substituted aniline and their cations. We performed these calculations using density functional theory method（B3LYP and CAM-B3LYP DFT） and the complete active space self-consistent field（CASSCF） approach in connection with the aug-cc-pVZ Dunning＇s basis sets and concerted ANO-L-VDZP basis sets. Our results included their equilibrium geometries, the vertical excitation spectra and the vertical and adiabatic ionization energies. The effect of ethynyl substitution on the electronic structure and the spectroscopy of aniline was probed.展开更多
Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic stat...Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions.展开更多
基金Supported by the National Natural Science Foundation of China（No.21173096） and the National Basic Research Program of China（No. 2013CB83480）.
文摘We made an extended study on the structure and properties of the low-lying electronic states of ethynyl substituted aniline and their cations. We performed these calculations using density functional theory method（B3LYP and CAM-B3LYP DFT） and the complete active space self-consistent field（CASSCF） approach in connection with the aug-cc-pVZ Dunning＇s basis sets and concerted ANO-L-VDZP basis sets. Our results included their equilibrium geometries, the vertical excitation spectra and the vertical and adiabatic ionization energies. The effect of ethynyl substitution on the electronic structure and the spectroscopy of aniline was probed.
文摘Potential surfaces and equilibrium geometries of InAs 2, In 2As, InAs 2 + and In 2As + were studied using the complete active space multi configuration self consistent field (CASMCSCF) technique. Two electronic states, namely 2B 2 and 2B 1, were found to prevail as the ground states for the InAs 2 and In 2As trimers, respectively. The corresponding adiabatic ionization energies were computed and the leading configurations of the ground states were analyzed according to the wavefunctions.
