Bound states of positron with urea and acetone molecules using configuration interaction ab initio molecular orbital approach

摘要

Characteristic features of the positron binding structure ofthe urea and acetone molecules are discussed based on the results obtained by the configuration interaction scheme of quantum chemical molecular orbital calculations. This method takes the positron-electron correlation contribution into account explicitly. We have found that the positron distribution is concentrated behind the carbonyl oxygen atom. The positron affinity of urea is larger that that of acetone, which is consistent with the stronge dipole moment of urea.