We present here a computational study of the vertical excitation energies of the dimethylsulfoxide (DMSO) molecule. This molecule is the simplest among the sulfoxides and it is here used as a model for testing the performance of current high quality ab initio computations and to asses the possibility of studying larger molecules containing the sulfoxide group. We shall present a detailed comparison of the results obtained by different methodologies with recent experimental data. (C) 2010 Elsevier B.V. All rights reserved.
Theoretical treatment of the electronic excited states of the DMSO molecule: A challenge for current theoretical methods / Bodo, Enrico; G., Lanaro. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - STAMPA. - 377:1-3(2010), pp. 136-141. [10.1016/j.chemphys.2010.09.005]
Theoretical treatment of the electronic excited states of the DMSO molecule: A challenge for current theoretical methods
BODO, Enrico;
2010
Abstract
We present here a computational study of the vertical excitation energies of the dimethylsulfoxide (DMSO) molecule. This molecule is the simplest among the sulfoxides and it is here used as a model for testing the performance of current high quality ab initio computations and to asses the possibility of studying larger molecules containing the sulfoxide group. We shall present a detailed comparison of the results obtained by different methodologies with recent experimental data. (C) 2010 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
