Browsing Research Articles by Subject "vibrational frequencies"

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Theoretical study of properties of Cs2Cl+, CsCl2−, Cs3Cl2+, and Cs2Cl3− ions: Effect of Basis set and Computation Method

Hishamunda, Jean B.; Girabawe, Camille; Pogrebnaya, Tatiana P.; Pogrebnaya, Alexander M. (Rwanda Journal, 2012-07)

Theoretical study of properties of Cs2Cl+, CsCl2−, Cs3Cl2+ and Cs2Cl3− ions has been performed using the density functional theory (DFT/B3LYP) and the second order Møller-Plesset perturbation theory (MP2). Two triple-zeta ...