Citation: Jie YANG, Guo Sen YAN, An Min TIAN, Au Chin TANG, Qian Shu LI. A SCF-SOCI STUDY ON THE LOW-LYING STATES OF H3+[J]. Chinese Chemical Letters, ;1993, 4(1): 93-94.
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The ground state and three low-lying states of the H3+ are determined by SOCI(Second Order Configuration Interaction) calculations. The results indicate that the 3Σu+ state of H3+ is a bound state, but 1A1 and 3A1 states are not stable, each of them will dissociate into H2+ 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[1].
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