Advancing calculations of infrared spectroscopy using quantum mechanics
The calculation of molecular vibrational frequencies has been investigated for a wide range of systems. Anharmonic vibrational frequencies calculated using second-order vibrational perturbation theory have been examined for a set of 88 small molecules (655 normal modes). The performance of different...
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University of Nottingham
2014
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.716493 |