화학공학소재연구정보센터
Chemical Physics Letters, Vol.609, 123-128, 2014
DFT vibrationally averaged isotopic dipole moments of propane, propyne and water isotopologues
Post Born-Oppenheimer isotopic effects and zero-point vibrational averages were previously inbodied in calculations of the dipole moments of isotopic species of some apolar molecules within the HF-SCF approximation (Arapiraca, 2011) [27]. Many other molecules, however, demand the inclusion of electronic correlation for this goal. Here, DFT calculations are reported for the isotopic effects on dipole moments of molecules with increasing permanent dipole moments, namely propane (mu similar or equal to 0.1 debye), propyne (mu similar or equal to 0.7 debye) and water (mu similar or equal to 1.9 debye). The results account well for the experimental values and isotopic trends of the dipole moments of these molecules. (C) 2014 Elsevier B.V. All rights reserved.