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- W2080990731 abstract "Two different double groups of the point group C3v are compared. These double groups arise for molecules in a 2E state, and are associated with the half-integral electron spin, and with a half-integral vibronic quantum number, respectively. For many aspects of molecular energy level calculations, the use of these double groups can be avoided if desired. Contributions to the effective rotational Hamiltonian for a C3v molecule in a 2E electronic state are derived. These contributions correspond to large “l-type doubling” and “(2, −1) resonance” terms, and arise because of the Jahn-Teller distortion tendencies of the molecule. Similar contributions to the effective rotational Hamiltonian, which arise from interactions with other electronic states, are also briefly considered. A hyperfine Hamiltonian is derived, which describes the interaction of the three proton nuclear spins in a C3v molecule of the type CH3O with the odd electron spin in a 2E electronic state. A prescription for determining hyperfine matrix elements in a Hund's case (aβ) basis set is given." @default.
- W2080990731 created "2016-06-24" @default.
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- W2080990731 date "1980-05-01" @default.
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- W2080990731 title "Double group considerations, Jahn-Teller induced rovibronic effects, and the nuclear spin-electron spin hyperfine Hamiltonian for a molecule of symmetry C3v in an electronic 2E state" @default.
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- W2080990731 doi "https://doi.org/10.1016/0022-2852(80)90330-6" @default.
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