The structure of CX2YNO (X, Y=F, Cl) molecules in the ground and lowest excited singlet electronic statesстатья
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Аннотация:Ab initio quantum-chemical calculations of equilibrium geometric parameters, vibrational frequencies, and potentials of internal rotation for CCIF2NO and CCl2FNO molecules in the ground (S0) and lowest excited singlet (S1) electronic states were performed. The results of calculations were compared with experimental data. A new interpretation of experimental spectra of the CCIF2NO molecule was suggested.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1453–1458, August, 1999.