Vibrational motion of the radical cation C in its degenerate electronic ground state

Vibrational spectroscopy of the pyridazine cation in the ground state.

Vibrational structure of the pyridazine cation in the ground state has been revealed by a vacuum-ultraviolet mass-analyzed threshold ionization (VUV-MATI) spectroscopy. The adiabatic ionization energy is precisely measured to be 70241 +/- 6 cm(-1) (8.7088 +/- 0.0007 eV). The origin is very weakly observed, while a long progression of the nu9(+) (a1) band of which the fundamental vibrational fre...

Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

Comprehensive studies of the molecular and electronic structures, vibrational frequencies, and infrared and Raman intensities of the aniline radical cation, C6H5NH2 1 have been performed by using the unrestricted density functional ~UB3LYP! and second-order Møller–Plesset ~UMP2! methods with the extended 6-31111G~df,pd! basis set. For comparison, analogous calculations were carried out for the ...

Radical cation of a trimethylenemethane with a nondegenerate ground state.

Upon ionization by gamma-irradiation in frozen CFCl(3), or by X-irradiation in an Ar matrix, 2,2,3,3-tetramethylmethylenecyclopropane (MCP-Me4) readily undergoes ring opening to yield the radical cation of 1,1,2,2-tetramethyltrimethylenemethane (TMM-Me4). The hyperfine-coupling constants for TMM-Me4(.+) are (mT) -1.99 (2H), +0.53 (6H), and +0.19 (6H), and the singly occupied orbital closely res...

Spectroscopy of highly excited vibrational states of HCN in its ground electronic state.

An experimental technique based on a scheme of vibrationally mediated photodissociation has been developed and applied to the spectroscopic study of highly excited vibrational states in HCN, with energies between 29,000 and 30,000 cm(-1). The technique consists of four sequential steps: in the first one, a high power laser is used to vibrationally excite the sample to an intermediate state, typ...

Vibrational and Electronic Spectroscopy of Acenaphthylene and Its Cation