화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.104, No.47, 11220-11222, 2000
Conformational distribution of gas-phase glycerol
Combining ab initio and statistical mechanics calculations we have determined the conformational distribution of gas-phase glycerol at different temperatures. The obtained results are consistent with infrared spectroscopy and electron diffraction measurements and are in excellent agreement with previous molecular dynamics simulation data.