The ground state and three low-lying states of the H_3^+ are determined by SOCI(Second Order Configuration Interaction) calculations. The results indicate that the ~3Σ_u^+ state of H_3^+ 3 is a bound state, but ~1A_1...The ground state and three low-lying states of the H_3^+ are determined by SOCI(Second Order Configuration Interaction) calculations. The results indicate that the ~3Σ_u^+ state of H_3^+ 3 is a bound state, but ~1A_1 and ~3A_1 states are not stable, each of them will dissociate into H_2^+ and H atom. The SOCI energy -1.1144065au at an equidistant nuclear separation of 1.296A is in good agreement with the lowest value reported so far.展开更多
基金Project supported by the National Natural Science Foundation of China the Special Research Foundation of Doctoral Education of China
文摘The ground state and three low-lying states of the H_3^+ are determined by SOCI(Second Order Configuration Interaction) calculations. The results indicate that the ~3Σ_u^+ state of H_3^+ 3 is a bound state, but ~1A_1 and ~3A_1 states are not stable, each of them will dissociate into H_2^+ and H atom. The SOCI energy -1.1144065au at an equidistant nuclear separation of 1.296A is in good agreement with the lowest value reported so far.
