物理学报2016，Vol.65Issue(3)：033102-1-033102-13,13.DOI:10.7498/aps.65.033102
icMRCI+Q理论研究CF+离子12个Λ-S态和23个Ω态的光谱性质∗
icMRCI+Q study on sp ectroscopic prop erties of twelveΛ-S states and twenty-three Ω states of the CF+ cation
摘要
Abstract
The potential energy curves of twenty-threeΩstates generated from the twelveΛ-S states (X1Σ+, a3Π, 13Σ+, 13∆, 11∆, 11Σ−, 13Σ−, 21Σ+, 11Π, 23Π, 21Π and 23Σ+) correlating with the first dissociation channel C+ (2Pu)+ F(2Pu) of the CF+ cation are obtained by using the internally contracted multireference configuration interaction approach with the Davidson modification (icMRCI+Q) on the basis of the correlation-consistent aug-cc-pV5Z and aug-cc-pV6Z basis sets for the first time. The spin-orbit coupling, core-valence correlation and relativistic corrections are taken into account, and all the potential energy curves are extrapolated to the complete basis set limit by separately extrapolating the Hartree-Fock and correlation energies scheme. Based on the calculated potential energy curves, the spectroscopic parameters of the bound and quasibound nine Λ-S and sixteen Ω states of the CF+ cation are obtained. And the spectroscopic parameters of X1Σ+and a3Π1st well Λ-S states which are in very good agreement with experimental results are achieved. Furthermore, the vertical and adiabatic ionization potentials of ionization from the X2Πstate of CF radical to the bound and quasibound nineΛ-S states of the CF+ cation are calculated, and the vertical and adiabatic ionization potentials of the CF+(X1Σ+) ←CF(X2Π) and CF+(a3Π1st well) ←CF(X2Π) ionizations are also in good agreement with the corresponding experimental values. Various curve crossings of Λ-S states are revealed, and with the help of our computed spin-orbit coupling matrix elements, the predissociation mechanisms of the a3Π1st well, 11Π1st well and 21Σ+ states are analyzed for the first time. The spin-orbit-induced predissociations for the a3Π1st well, 11Π1st well and 21Σ+Λ-S states could happen, and the predissociations of the a3Π1st well, 11Π1st well and 21Σ+Λ-S states start around the vibrational levels υ′ = 15, υ′ = 1 and υ′ = 1, respectively. Relative energies of the twenty-three Ω states in the dissociation limits are given, and our calculations match the experimental results very well. Finally, the Franck-Condon factors and radiative lifetimes of transitions from (2) 0+ 1st well (υ′=0–5), (1) 11st well (υ′=0–5) and (2) 11st well (υ′=0) to X0+Ωstates are predicted for the future laboratory research.关键词
电离势/光谱常数/预解离/Franck-Condon因子和辐射寿命Key words
ionization potentials/spectroscopic parameters/predissociation/Franck-Condon factors and radiative lifetimes引用本文复制引用
邢伟,刘慧,施德恒,孙金锋,朱遵略..icMRCI+Q理论研究CF+离子12个Λ-S态和23个Ω态的光谱性质∗[J].物理学报,2016,65(3):033102-1-033102-13,13.基金项目
国家自然科学基金(批准号:61275132和11274097)、河南省科技计划(批准号:142300410201)和河南省高等学校重点科研项目计划(批准号:14B140024)资助的课题.* Project supported by the National Natural Science Foundation of China (Grant Nos.6127513211274097), the Program for Science and Technology of Henan Province, China (Grant No.142300410201), the Key Program for Scientific Research of the Higher Education Institutions of Henan Province, China (Grant No.14B140024) （批准号:61275132和11274097）
