【摘要】 采用含Davidson修正的多参考组态相互作用方法（MRCI+Q）,对F原子和Cd原子分别使用相关一致基augcc-p VQZ和相对论赝势基aug-cc-pwCVQZ-PP,对CdF分子对应最低两个离解限Cd（¹S_g）+F（²P_u）和Cd（³P_u）+F（²P_u）的14个电子态²S⁺（3）,²∏（3）,⁴∑⁺（2）,⁴∏（2）,^2,4△,^2,4∑^-,在核间距R=1.3-6.0?之间进行了Λ-S态势能曲线计算。理论计算结果表明,X²Σ+,2²S⁺,2²Π,3²∑⁺为束缚态,而1²Π,3²Π,1²∑^-,1²Δ,1⁴∑⁺,2⁴∑⁺,1⁴Π,2⁴Π,1⁴Δ,1⁴∑^-为排斥态,两个离解限能量间隔为30 147cm^-1。随后,依据Λ-S束缚态势能曲线,对X²S+,2²∑⁺和2²Π进行了振动能级和转动常数的计算。上述计算结果跟已有的实验值比较接近。更多还原

【Abstract】 The potential energy curves（PECs） of Cd F correlating to the first two dissociation asymptotes Cd（¹S_g） + F（²P_u）and Cd（³P_u）+F（²P_u） were computed by using multi-reference configuration interaction including Davidson correction（MRCI+Q）approach. The PECs of the fourteen states(²Σ⁺（3）,²∏（3）,⁴Σ⁺（2）,⁴∏（2）,^2,4Δ, and^2,4Σ^-) were calculated in the internuclear distance range from 1.3 to 6.0 angstrom at the basis sets, aug-cc-p VQZ for F and aug-cc-pw CVQZ-PP for Cd atom. The calculated results show that X²Σ⁺, 2²Σ⁺, 2²Π, 3²Σ⁺are bound, while 1²Π, 3²Π, 1²Σ^-, 1²Δ, 1⁴Σ⁺, 2⁴Σ⁺, 1⁴Π, 2⁴Π, 1⁴Δ, 1⁴Σ^-are repulsive. The energy gap of the second and the first dissociation limit is 30 147 cm^-1. Based on the computed PECs of X²S⁺, 2²S⁺ and 2²Π, the vibrational level and rotational constant were obtained, which are in good accordance with the available experimental data.更多还原