PECs for the low-lying states of calculated without SO coupling: -filled circles, -open circles, -open triangles, -filled triangles, -squares, -pluses.
Calculated PECs for the states of relevant to the -band photodissociation: -filled circles, -open circles. Dashed vertical lines indicate the classical FC region.
Calculated PECs for the states of converging to the dissociation limits: -filled circles, -crosses, -open circles, -pluses.
Electric dipole moments calculated for the ground state: Line - this work, crosses- Ref. 14.
Electric dipole moments calculated for parallel transitions from the ground state to the (filled circles), (crosses), and (open circles) states. The inset shows the , transition moments in the entire range of calculated distances.
Electric dipole moments calculated for perpendicular transitions from the ground state to the (filled circles), (open circles), and (crosses) states.
Calculated partial absorption spectra for transitions from , to the (solid line) and (dashed line) states.
Calculated partial absorption spectra for transitions from , to the , , , , and states in the low-energy part of the band.
Calculated branching ratio for the -band photodissociation.
Technical details of the LSC-SO-CI calculations of at . The numbers of selected spin-adapted functions (SAFs) and values are given for . SAFTOT designates the total number of generated, SAFSEL-the number of selected SAFs, -the sums of squared coefficients for all reference configurations. and refer to the number of reference configurations and roots treated, respectively.
Calculated and experimental spectroscopic constants of (transition energies , bond lengths , and vibrational frequencies ). All values given without references are obtained in the present study. The vertical excitations energies for the repulsive states are calculated at .
Calculated parameters for the partial absorption spectra of the -band. stands for maximal values of the extinction coefficients, stands for excitation energies at which are reached, and FWHM stands for full width at half maximum. The second lines for the , , and states give parameters for the higher-lying maxima in their partial spectra (see text and Fig. 8).
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