Das Bandenspektrum des MnF

Theoretical study of the predissociation of the A2Π state of ZnF including quasi-diabatisation of the spin-orbit coupling

“…The change between the adiabatic and diabatic values is remarkable. In particular, the diabatic harmonic wavenumber, ω e , equals 614.8 cm −1 , in nice agreement with the experimental value of Rochester and Olsson, 3 with an associated anharmonic wavenumber of 4.19 cm −1 ; whereas, before diabatization, these values were 962.9 cm −1 and 77.44 cm −1 , respectively, at the MRCI level of theory. Using the Davidson corrections, they are, respectively, equal to 935.…”

“…The adiabatic electronic potentials and coupling functions have been determined at the MRCI level of theory, and the vibrational energies and the spin-orbit splitting are in agreement with the experimental data of Rochester and Olsson. 3 The wavepacket propagation approach coupled with a Prony analysis allowed also to analyze the resonances and the bound vibronic states of the 2 manifold. The 2 ← X 2 + vibronic spectra have been determined for = 1/2 and 3/2 and for the v = 0 initial state of X 2 + .…”

“…The transformation (3) has been applied to the matrices LS a (R) and μ a (R) for each grid geometry, such that…”

“…The photoelectron spectrum of Moravec et al 1 produced the evidence that the electronic ground state is a 2 + state, for which the rotational spectrum has been explored by Flory et al 2 Except a short exploration of the UV spectrum of ZnF dating of 1939 by Rochester and Olson,3 no experimental data exist about the rovibrational structure of the excited states of ZnF. This lack of information can certainly be related to the complexity of the electronic structure.…”

Molecules in high spin states II: the pure rotational spectrum of MnF (X7Σ+)

“…The earliest spectroscopic observation of this radical occurred in 1939, where two band systems were recorded [13]. More recent investigations occurred in 1978, when matrix isolation studies resulted in the determination of A iso and A dip hyperfine parameters [14].…”