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The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemical methods. Four different isomers were characterized at the B3LYP/aug-cc-pVTZ: COP (i1), cPCO (i2), PCO (i3), and CPO (i4). The linear species i3 is the global minimum in the ground state surface, while i4 is a bent structure, and i2 is a cyclic isomer. In view to evaluate the bond nature of each...
In this study was performed a quantum chemical investigation of the methylphosphine molecule and its radical, which may show potential implications in interstellar processes, and may be crucial atmospheric tracer gasses in the atmosphere of Giant planets. The analyses were performed with the density functional theory and coupled cluster methods. The anharmonic vibrational modes were predicted for...
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