Semi-empirical Xα calculations in the vibronic framework. C2H+4 and H2O+ geometries |
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| Authors: | WL Barrow Hideo Sambe RH Felton |
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| Institution: | School of Chemistry, Georgia Institute of Technology, Atlanta, Georgia, 30332, USA |
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| Abstract: | Linear electronic-vibrational coupling constants and equilibrium geometries of the 2B1, 2A1, and 2B2 states of H2O+ and the 2B3u and 2B3g states of C2H+4 are calculated with a semi-empirical Xα theory and compared to Hartree-Fock and experimental results. |
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