Two-dimensional cut of the resulting PES as an illustration of a scope and density of a grid. The plot is in Jacobi coordinates for a fixed angle of 90°. Distances are in bohr with the horizontal axis giving the diatomic H-H distance and the vertical axis the distance of the H+ to diatomic center-of-mass.
An illustration of the quality of the analytical fit of the ground-state PES: residuals for the ab initio grid points used in the fit as function of their energy above the PES minimum. The vertical line marks the dissociation energy.
Residuals (observed minus calculated) for all observed states with J = 0, 1, 2, 3 for , H2D+, and D2H+. Calculations are performed with the GLH3P potential, the non-adiabatic model,23 and DVR3D.
Parameters of expansion functions: for the two three-body terms, the order of the polynomial and the resulting number of linear coefficients is given together with the numerical values of the nonlinear parameters.
Difference between observed11 and calculated line frequencies for higher J states of . Three lines are reassigned; for these the final column gives the obs.−calc. difference for the previous assignment, which is also given.
Selected calculated transition frequencies of in cm−1. Column I-rotational assignment, II-observed line center,10,12 III-calculated frequency using the model of Ref. 23, IV-observed – calculated in this model, V-observed – calculated using a nuclear mass model. Note the four reassigned lines.
J = 0 vibrational band origins calculated using the hyperspherical method in full symmetry.
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