H_3^+的精确量子化学计算

Accurate Quantum Chemistry Calculations of H_3^+

本文采用组态相互作用方法(CI),对H_3^(?)的基态和三个低激发态~3A_1,~1A_1和~3∑_u^+进行了计算研究.结果表明,键函数方法不失为一个可供选择的精确量子化学计算方法.

The second order configuration interaction calculations with a gaussian basis plus bond functions have been carried out on the ground and three excited states of H3+. The good results show that the bond function method can be used as an efficient technique in the accurate computation of quantum chemistry.