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Accurate all-electron calculation on the vibrational and rotational spectra of ground states for O2 and its ions

Chinese Physics B 2019年第7期28卷 193-197页

作者： Qiao-Xia Wang Yu-Min Wang Ri Ma Bing Yan Key Laboratory of Applied Atomic and Molecular Spectroscopy Jilin Province Institution of Atomic and Molecular PhysicsJilin University

The potential energy curves, spectroscopic constants, and low-lying vibration–rotation levels of ground-state O2 and its cation O2+ and anion O2- were calculated with the explicitly correlated multireference configuration interaction *** zeroth-order reference wavefunction was treated with the complete active space multiconfigurational self-consistent field method, in which the active space was carefully selected, and an additional molecular orbital πu was added into the full valence active *** electron correlation of the 1s core in the oxygen atom was considered in the *** Davidson correction on molecular energy was considered to account for higher electron *** relativistic effects, including the scalar relativistic effect and spin–orbit coupling, were considered in the computation of potential energy *** physical effects on the spectroscopic constants were *** low-lying levels of vibration–rotation spectra of O2 and its ions were determined based on the computed potential energy *** with available experiments were made and excellent agreement was obtained for the vibrational and rotational *** spectroscopic constants and vibration–rotation spectrum of O2-, which is sparse in experiments, were *** study will shed some light on further theoretical and experimental studies on these simple but important molecular systems.

关键词： O2 molecule/molecular ion explicitly correlated multireference configuration interaction spectroscopic constant vibration–rotation spectrum

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