화학공학소재연구정보센터
Chemical Physics Letters, Vol.383, No.1-2, 1-5, 2004
Al3+center dot He: Stability and spectroscopy
The complex between the trication, Al3+, and a helium atom is investigated using high-level ab initio calculations. In addition, the avoided crossing between the ground state Al3+-He potential energy curve, and the lowest repulsive charge transfer state, Al3+...He+, is investigated using CASSCF + MRCI calculations: it is found that the avoided crossing is very sharp. Vibrational and rotational spectroscopic parameters are calculated. It is concluded that the Al3+-He complex is kinetically stable and should be observable. (C) 2003 Elsevier B.V. All rights reserved.