Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states.
作者： Bruno Nunes Cabral Tenorio , Marco Antonio Chaer Nascimento , Alexandre Braga Rocha , Sonia Coriani
DOI: 10.1063/1.5125125
关键词:
摘要: Excitation energies and oscillator strengths of the first two electronically excited states helium, water, sulfur dioxide, molecular nitrogen, carbon monoxide were obtained from an asymmetric-Lanczos-based formulation equation-of-motion coupled cluster singles doubles approach. The total photoionization cross sections generated by different methodologies: analytic continuation procedure based on Pade approximants Stieltjes imaging technique. results are compared with theoretical algebraic diagrammatic construction [ADC(2)] ADC(2)-x calculations [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] available experimental data.Excitation data.
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