Building symmetric polynomials to fit a potential energy surface: application to an A_2B_2 molecule |
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| Authors: | Daniela V Coelho João Brandão |
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| Institution: | 1. CIQA, Departamento de Química, Bioquímica e Farmácia, FCT, Universidade do Algarve, Campus de Gambelas, 8005-139?, Faro, Portugal
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| Abstract: | We present a method to build potential energy surfaces with the correct permutational symmetry of identical atoms. It is explained and applied to an A $_2$ B $_2$ molecular system. This method allows us to use different reference geometries, which are often needed in large molecules. |
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