从头算
束缚态
傅里叶变换
物理
谱线
绝热过程
离解(化学)
激发
原子物理学
化学
量子力学
物理化学
作者
V. Krumins,A. Kruzins,M. Tamanis,R. Ferber,V. V. Meshkov,E. A. Pazyuk,A. V. Stolyarov,A. Pashov
摘要
The oscillation continuum in laser-induced fluorescence spectra of bound-free c3Σ+ → a3Σ+ and (4)1Σ+ → X1Σ+ transitions of the KCs molecule was recorded by a Fourier-transform spectrometer and modeled under the adiabatic approximation. The required interatomic potentials for ground a3Σ+ and X1Σ+ states were reconstructed in an analytical Chebyshev-polynomial-expansion form in the framework of the regularization direct-potential-fit procedure based on the simultaneous consideration of experimental line positions from Ferber et al. [Phys. Rev. A 80, 062501 (2009)] and the present ab initio calculation of short-range repulsive potential data. It was proved that the repulsive part over the dissociation limit of the derived a3Σ+ potential reproduces the experiment better than the potentials reported in the literature. It is also shown that all empirical and semi-empirical potentials available for the X1Σ+ state reproduce the bound-free (4)1Σ+ → X1Σ+ spectrum with equal quality in the range of observations.
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