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Large-scale multi-reference configuration interaction (MRD-CI) calculations are carried out for ground and excited states of formyl chloride HClCO to investigate photofragmentation processes relevant to atmospheric chemistry. Four transitions at 6.89eV (2 1 A′), 8.06eV (3 1 A′), 8.51eV (4 1 A′) and 8.80eV (5 1 A′) are computed with considerable oscillator strengths...
The mass spectra of copper(I) doped neon and argon clusters obtained in a time-of-flight apparatus are presented. Electronic structure calculations with density functional theory reveal that the first closed shell of Cu + Ne n complexes consists of 12 atoms with icosahedral geometry, whereas for Cu + Ar n complexes, six atoms form an octahedral structure. These results...
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