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. shu

A SCF-SOCI STUDY ON THE LOW-LYING STATES OF H₃⁺

1.
Department of Chemistry, Sichuan University, Chengdu 610064;
2.
Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received Date: 17 June 1992

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 ³Σ_u⁺ 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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