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The potential energy surfaces of the six lowest singlet states of HOCl: global optimization of parameters for an extended anti-Morse function and a diatomics-in-molecules (DIM) model

Horinek, Dominik ; Dick, Bernhard


The potential energy function of the electronic ground state and the five lowest excited singlet states of HOCl were described by anal. functions. The parameters contained in these functions were optimized through a global fit to ab initio data from Nanbu and Iwata, employing a genetic algorithm. An improved parametrization of the functional form originally proposed by Nanbu and Iwata was found, ...


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