中文摘要：

采用考虑Davidson修正的内收缩多参考组态相互作用（icMRCI＋Q）方法结合相关一致基组aug-cc-pV5Z和aug-cc-pV6Z首次计算了一氟化碳（CF）11个∧-S态（X^2∏,a^4∑^-,A^2∑^＋,B^2△,1^4∏,1^2∑^-,2^4∏,1^4△,1^4∑^＋,2^2∑^-和2^4∑^-）所产生的25个Ω态的势能曲线.计算中考虑了旋轨耦合效应、核价相关和标量相对论修正以及将参考能和相关能分别外推至完全基组极限.基于得到的势能曲线,获得了束缚和准束缚的∧-S态和Ω态的光谱常数,与已有的实验结果非常符合.分析了束缚和准束缚的∧-S态在各自平衡核间距Re处的主要电子组态.由于1^4∏和2^4∏态的避免交叉,发现准束缚态2^4∏.由∧-S态势能曲线的交叉现象,借助于计算的旋轨耦合矩阵元,分析了a^4∑^-和B^2△态的预解离机理.计算了25个Ω态的离解关系,给出了它们的离解极限.最后研究了A^2∑^＋-X^2∏跃迁特性,本文计算得到的A^2∑^＋—X^2∏跃迁的Frank-Condon因子和辐射寿命与已有实验值也符合得非常好.

英文摘要：

The potential energy curves of twenty-five ？ states generated from the eleven ∧-S states （X^2∏,a^4∑^-,A^2∑^＋,B^2△,1^4∏,1^2∑,2^4∏,1^4△,1^4∑^＋,2^2∑^- and 2^4∑^- ） of the carbon monofluoride are calculated using the internally contracted multireference configuration interaction approach with the Davidson modification （ic MRCI＋Q） in the correlationconsistent aug-cc-p V5Z and aug-cc-p V6Z basis sets, for the first time so far as we know. The spin-orbit coupling, corevalence 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 ∧ -S and Ω states are obtained, and a very good agreement with experiment is achieved. It demonstrates that the spectroscopic parameters of A^2∑^＋（1st well）, 2^4∏ ∧ -S and the eleven Ω states reported here for the first time can be expected to be reliably predicted results. The 2^4 ∏ quasibound state caused by avoiding crossings are found, and the important electronic configurations of the bound and quasibound -S states near the equilibrium positions Reare given. Various crossings in curves of ∧-S states are revealed, and with the help of our computed spin-orbit coupling matrix elements, the predissociation mechanisms of the a^4 ∑^- and B^2△ states are analyzed. Dissociation relationships and dissociation channels of the twenty-five Ω states also are given. The transition properties of the A^2 ∑^＋-X^2∏ transitions are finally predicted, and our computed Franck-Condon factors and radiative lifetimes match the available experimental results very well.