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Isotopic Quantum Effects in Liquid Methanol
Author(s) -
Ludwig Ralf
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400664
Subject(s) - methanol , chemistry , quantum , chemical physics , nanotechnology , materials science , physics , organic chemistry , quantum mechanics
Density functional calculations (B3 LYP/6‐31+G*) on molecular clusters and a quantum cluster equilibrium (QCE) model were used to calculate thermodynamic and structural properties of four isotopically labeled methanol species. The method allowed the reproduction of the characteristic differences in boiling points and heats of vaporization. Structural changes were also detected and related to recent experimental findings. It was shown that isotopic effects clearly have a quantum‐mechanical origin.