Theoretical calculation of photodetachment intensities for H3O-

• We have calculated total and arrangement-selected photodetachment intensities for the H3O- anion (and its deuterated form, D3O-) using a Green's function in a discrete variable representation with absorbing boundary conditions. A multiply-shifted quasiminimal residual method is used to obtain the Green's function for many energies at once. We present spectra obtained by explicitly treating two and four degrees of freedom. Comparison with experiment indicates that the bending angles in the anion and neutral are more similar than in the current potential energy surfaces. The calculated spectra are also consistent with the suggestion that the barrier should be ''earlier.'

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

DISCRETE VARIABLE REPRESENTATION

QUANTUM SCATTERING CALCULATIONS

TRANSITION-STATE SPECTROSCOPY

MINIMAL RESIDUAL ALGORITHM

REACTION PROBABILITIES

CROSS-SECTIONS

LINEAR-SYSTEMS

OH+H-2->H2O+H REACTION

4-ATOM REACTIONS

DISTRIBUTIONS

Chemistry

Kemi

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