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- W2015900531 abstract "The molecular states of CH3I+ have been calculated by means of the CIPSI method. The spin-orbit coupling of iodine is introduced through an effective Hamiltonian and with pseudo-potentials (CIPSO algorithm). We present results for the twelve first E12 states and six first E32 states of CH3I+ which dissociate into the fragments CH3(2A″2) and I+ (3P, 1D, 1S) or CH3+ (1A′1) and I(2P). At the equilibrium geometry of the neutral molecule (rCI = 2.14 Å) the 1 E12, 2 E12 and 5 E12 states are the X̃ 2E12, Ã 2A1 and B̃ 2E states, as known in photoelectron spectroscopy. These states present a binding region around 2.14 Å (1 E12), 2.7 Å (2 E12) and 3.2 Å (5 E12). Dissociation energy is given with an error of 0.3 eV for the 1 E12 state (and 1 E32 state). The 5 E12 state presents a well of 0.33 eV while it is repulsive without spin-orbit coupling. The 1 E12 and 2 E12 states are those between which the photon absorption takes place in the photodissociation experiments. Our calculations show that the spin-orbit coupling between these states is less than 2% at 2.14 Å in excellent agreement with the spectroscopic results; over 3.5 Å it increases rapidly with the C-I internuclear distance. We have calculated the dipole moment of the 2 E12←1 E12 transition and the anisotropy parameter β of the angular distribution of the photofragments. These results are in good agreement with the experimental ones." @default.
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- W2015900531 date "1988-08-01" @default.
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- W2015900531 title "Spin-orbit calculations of the molecular states of CH3I+, related to photofragmentation experiments" @default.
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- W2015900531 doi "https://doi.org/10.1016/0301-0104(88)85078-x" @default.
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