화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.45, 13007-13015, 2011
Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions
The geometries, energies, and vibrational frequencies of various isomers of XO(4)(m-)(H(2)O), x = Cl, Br, Se, As, V; n = 0-6, m = 1-3 are calculated at various levels up to MP2/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared where available.