화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.18, 7361-7366, 1996
Molecular-Structures of 10-Valence Electron Species .4. Potential-Energy Surfaces and Properties of Hsix(+)(X=o, S, Se)
Potential energy surface (PES) searches of HSiX (X = O, S, Se) ions were performed using HF and MP2 computational methods. Split-valence triple-zeta isotropic basis sets augmented by sets of p and d polarization functions on hydrogen atoms and sets of d and f polarization functions on heavy atoms (TZP(2d,2p) and TZP(2df,2pd)) were used. Unlike those of the linear form of HOSi+, the strongly bent HSSi+ and HSeSi+ global minimum-energy structures are predicted at both HF and correlated levels of theory, in contradiction to Mulliken-Walsh’s rules. Isomeric HSiS+ and HSiSe+ forms are higher-energy local minima on the studied PESs.