The second dissociation threshold bound levels of hydrogen molecule

The SF radical and its singly charged cation and anion, SF + and SF − , have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core-valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and electron affinities of the ground electronic state for all these species are obtained. The information with respect to molecular characteristics of the SF n (n = −1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches.

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

Wang¹,

Wang²,

Ma³

et al. 2019

Chinese Phys. B

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The potential energy curves, spectroscopic constants, and low-lying vibration–rotation levels of ground-state O2 and its cation O 2 + and anion O 2 − were calculated with the explicitly correlated multireference configuration interaction method. The 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 π u was added into the full valence active space. The electron correlation of the 1s core in the oxygen atom was considered in the computations. The Davidson correction on molecular energy was considered to account for higher electron excitation. The relativistic effects, including the scalar relativistic effect and spin–orbit coupling, were considered in the computation of potential energy curves. These physical effects on the spectroscopic constants were examined. The low-lying levels of vibration–rotation spectra of O2 and its ions were determined based on the computed potential energy curves. Comparisons with available experiments were made and excellent agreement was obtained for the vibrational and rotational parameters. The spectroscopic constants and vibration–rotation spectrum of O 2 − , which is sparse in experiments, were provided. Our study will shed some light on further theoretical and experimental studies on these simple but important molecular systems.

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The second dissociation threshold bound levels of hydrogen molecule

Cited by 4 publications

References 11 publications

Observation of the near transform-limited high-resolution tunable far-ultraviolet light

Observation of the near transform-limited high-resolution tunable far-ultraviolet light

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

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

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The second dissociation threshold bound levels of hydrogen molecule

Cited by 4 publications

References 11 publications

Observation of the near transform-limited high-resolution tunable far-ultraviolet light

Observation of the near transform-limited high-resolution tunable far-ultraviolet light

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

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

Contact Info

Product

Resources

About

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