title: Theoretical study on the ground electronic state of FO(+) and FO(-).
abstract: The equilibrium structures of the ground electronic states for molecular ions FO(+) and FO(-) have been calculated by using the multi-reference configuration interaction method in combination with the augmented correlation-consistent basis sets up through sextuple zeta quality. The equilibrium parameters, potential energy curves and spectroscopic constants are derived for both species. The extrapolation schemes are adopted to estimate the complete basis set limit. The corrections of core-valence correlation and relativistic effect are included to improve the accuracy of the calculations. The vibrational energy levels as well as rotational and centrifugal distortion constants of the ground electronic states for both systems are obtained by solving the radial Schrödinger equation of nuclear motion. The computations on neutral FO radical are also carried out to investigate the ionization potentials and the electron affinities.
authors.affiliation: College of Physical Science and Technology, Yangtze University, Jingzhou 434023, China. Electronic address: lsong@yangtzeu.edu.cn.
authors.forename: Song
authors.initials: S
authors.lastname: Li
authors.affiliation: School of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China.
authors.forename: Rui
authors.initials: R
authors.lastname: Zheng
authors.affiliation: College of Physical Science and Technology, Yangtze University, Jingzhou 434023, China.
authors.forename: Shan-Jun
authors.initials: SJ
authors.lastname: Chen
authors.affiliation: College of Physical Science and Technology, Yangtze University, Jingzhou 434023, China.
authors.forename: De-Sheng
authors.initials: DS
authors.lastname: Zhu
authors.affiliation: School of Physics and Chemistry, Research Center for Advanced Computation, Xihua University, Chengdu 610039, China.
authors.forename: Qun-Chao
authors.initials: QC
authors.lastname: Fan
mesh_terms: D004583:Electrons; D005461:Fluorine / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: D007477:Ions; D010087:Oxides; D005461:Fluorine; C014559:fluorine monoxide
keywords: Equilibrium parameters; FO(+); FO(–); Potential energy curves; Spectroscopic constants; Vibrational energy levels