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- W2012797340 abstract "The C $1s$ and O $1s$ excitation of formaldehyde $({mathrm{H}}_{2}mathrm{CO})$ has been studied within an ab initio framework. The second-order algebraic-diagrammatic construction [ADC(2)] polarization propagator method has been used to calculate energies and oscillator strengths of the electronic transitions. For selected C $1s$ excited states also multireference configuration-interaction (MRCI) calculations were performed. The vibrational excitations accompanying the electronic transitions have been studied using a linear vibronic coupling model. The theoretical C $1s$ and O $1s$ spectra are in excellent qualitative agreement with high-resolution K-shell photoabsorption measurements. The present results support the previous assignments of the C $1s$ spectrum, while they revise the interpretation of the O $1s$ spectrum above 537 eV. In contrast to the C $1s$ case, the main photoabsorption intensity in the O $1s$ spectrum is due to nd rather than to np Rydberg excitations. For the two lowest singlet excited states, that is, the ${}^{1}{B}_{1}(mathrm{C}1stackrel{ensuremath{rightarrow}}{s}{ensuremath{pi}}^{*})$ single excitation and the ${}^{1}{B}_{2}(mathrm{C}1s,stackrel{ensuremath{rightarrow}}{n}{ensuremath{pi}}^{*2})$ double excitation, we find vibronic interaction with the ${}^{1}{A}_{1}(mathrm{C}1stackrel{ensuremath{rightarrow}}{s}3s)$ and ${}^{1}{A}_{2}(mathrm{C}1stackrel{ensuremath{rightarrow}}{s}3d)$ Rydberg states via the ${ensuremath{nu}}_{4}$ out-of-plane bending mode. In addition, the ${}^{1}{B}_{2}(mathrm{C}1s,stackrel{ensuremath{rightarrow}}{n}{ensuremath{pi}}^{*2})$ and the ${}^{1}{A}_{1}(mathrm{C}1stackrel{ensuremath{rightarrow}}{s}3s)$ states interact via the ${ensuremath{nu}}_{5}$ mode. The vibronic coupling leads to a complex spectral pattern in the low-energy part of the C $1s$ excitation spectrum, allowing one to interpret the finer details of the experiment." @default.
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- W2012797340 date "2001-07-11" @default.
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- W2012797340 title "Theoretical study of<i>K</i>-shell excitations in formaldehyde" @default.
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- W2012797340 doi "https://doi.org/10.1103/physreva.64.022504" @default.
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