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- W2508846427 abstract "Variational ab initio $R$-matrix theory combined with generalized multichannel quantum defect theory is used to calculate singly excited Rydberg states of the hydrohelium molecular ion, ${mathrm{HeH}}^{+}$, for $^{1,3}mathrm{ensuremath{Sigma}}^{+},phantom{rule{0.16em}{0ex}}^{1,3}mathrm{ensuremath{Pi}},phantom{rule{0.16em}{0ex}}^{1,3}mathrm{ensuremath{Delta}},phantom{rule{0.16em}{0ex}}^{1,3}mathrm{ensuremath{Phi}}$, and $^{1,3}mathrm{ensuremath{Gamma}}$ symmetry. Bound levels are calculated for $n$ values up to $nensuremath{approx}10$, and continuum states up to $ensuremath{approx}3$ eV above the ${mathrm{HeH}}^{2+}$ threshold. The calculations span the range of internuclear distances $R$ from 1 to 5 bohrs. The present work follows a preliminary study on the $^{1,3}mathrm{ensuremath{Delta}}$ states of ${mathrm{HeH}}^{+}$ [Bouhali, Bezzaouia, Telmini, and Jungen, EPJ Web Conf. 84, 04004 (2015)] which was also based on $R$-matrix theory. Furtherchar22{}although limited to rather small $R$ valueschar22{}the present work extends the recent ab initio computations of Jungen and Jungen [Mol. Phys. 113, 2333 (2015)] to higher excitation energies which are not accessible to standard quantum-chemical methods. Where a comparison with the calculations of Jungen and Jungen and other older results can be made, namely for $nensuremath{le}5$, very good agreement with previous ab initio results is obtained." @default.
- W2508846427 created "2016-09-16" @default.
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- W2508846427 date "2016-08-31" @default.
- W2508846427 modified "2023-09-30" @default.
- W2508846427 title "Rydberg and continuum states of theHeH+molecular ion: VariationalR-matrix and multichannel quantum defect theory calculations" @default.
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- W2508846427 doi "https://doi.org/10.1103/physreva.94.022516" @default.
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