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- W2014435648 abstract "The vertical transition energies of both the Rydberg and valence-shell type transitions of CH4 were calculated by the use of the ab initio SC-LCAO-MO method. We used Slater-type AO’s as the basis AO’s and added the extra-valence AO’s (3s, 3p, 4s, and 4p) of a carbon atom to the minimal-basis set in order to express the Rydberg MO’s. From the limited CI calculations, the mixing expressed in terms of the orthogonalized AO’s between the Rydberg and valence-shell transitions was shown to be little. The lowest two absorption bands near 9.7 and 11.7 eV were identified as a 3s-like Rydberg transition with a 3p-like one and a 4s-like Rydberg transition with a 4p-like one respectively. The total energy and Mulliken population analysis were also calculated and compared with the results of the minimal-basis calculations." @default.
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- W2014435648 date "1978-01-01" @default.
- W2014435648 modified "2023-10-14" @default.
- W2014435648 title "MO Calculations of the Rydberg Transitions of the Methane Molecule" @default.
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- W2014435648 doi "https://doi.org/10.1246/bcsj.51.94" @default.
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