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• W2069665877 abstract "Complete-active-space SCF and multi-reference configuration interaction calculations employing large Gaussian basis sets of the general contraction type have been carried out to determine the equilibrium structures and relative stabilities of the ground electronic state X˜ 2Πu of the acetylene cation C2H+2 and its low-lying excited electronic states, the à 2Σ+g an as their HCCH dissociation behavior. While the X˜ and B˜ states have linear equilibrium structures, the first excitedA˜state has a trans-bent equilibrium geometry with a bond angle of approximately 112°. The CH bond dissociation energy of the ion and parent neutral ground states were obtained in good agreement with experimental findings, whereas the first ionization potentials of C2H2 and C2H derived from the differences between the energies of the ion and the parent neutral were found to be too small by about 0.2 eV. The present results were used to set a theoretical lower limit of 17.30 eV for the appearance energy of the C2H+ radical ion by dissociative photoionization of C2H2 and to discuss possible reaction pathways for this process." @default.
• W2069665877 created "2016-06-24" @default.
• W2069665877 creator A5022932593 @default.
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• W2069665877 date "1993-09-01" @default.
• W2069665877 modified "2023-10-11" @default.
• W2069665877 title "A CASSCF-CI study of the ground and low-lying excited electronic states of C2H+2" @default.
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• W2069665877 doi "https://doi.org/10.1016/0009-2614(93)85496-b" @default.
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