The low-lying electronic states of indium trimer

Abstract

Multi-configuration SCF (MCSCF) followed by multi-reference singles+ doubles CI (MRSDCI) calculations which included up to 177000 configurations are carried out on seven low-lying electronic states of indium trimer ( 4A 2, 4B 1, 2B 1, 4B 2, Two nearly degenerate electronic states of 4A 2 and 4B 1 symmetries with isosceles triangular geometries are found as the candidates for the ground state. The spin-orbit effects are included through a relativistic configuration interaction method (RCI). The electronic states of In 3 are compared with Ga 3. The bending potential energy surfaces of seven electronic states of In 3 are also obtained. The nature of bondings and potential energy surfaces are analyzed.