Journal of Chemical Physics, Vol.118, No.23, 10541-10546, 2003
Isomerism of the anion of the indole-water dimer. Ab initio study
In our previous paper [J. Chem. Phys. 112, 3726 (2000)], the experimental group of Schermann, who participated in the study, reported a Rydberg electron transfer spectroscopy (RET) experiments concerning anions of the indole-water clusters. For [indole-(water)(1)](-) the RET spectrum showed two peaks. Based on the ab initio calculations one of the peaks was assigned to a dipole-bound (DB) anion with a diffuse excess electron and it was speculated that the second peak could correspond either to an excited electronic state or an excited vibrational state of the DB anion. In this paper we present calculations that describe a second anion of the indole - water dimer where the excess electron is suspended between the indole and water molecules and also occupies a diffuse orbital. The relation of this finding to the RET spectrum is discussed and we propose assigning the two RET peaks to the two anions described in the calculations. (C) 2003 American Institute of Physics.