H_3^+体系基态和电子激发态的价键方法研究

Valence Bond Approach to the Ground and Electronic Excited States of

本文应用价键理论的键表酉群方法,讨论H_3^+体系的基态及其几个低激发态,研究了该体系处于激发态时价键结构的变化,得到H_3^+体系的基态为等边三角形,第一激发态为直线型,第二、三激发态为等腰三角形,且基本简并.

In the present paper, the ground and several low-lying excited states of H3+ were discussed by using the bonded tableau approach for valence bond theory, and the features of valence bond structures of H3+ were studied. It has been obtained that the geometries of H3+ at the ground and the first excited states are equilateral triangular and linear, respectively, For the ground state, the bond length is 0. 08752 nm, which is in agreement with previous results. The first excited state is a bound state and can be described by three resonance structures. The second and the third excited states prefer isosceles triangular and are near-degenerate, however they are not stable states and are the products of the very weak interaction between H2+ and H.