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.
Conformational distribution of gas-phase glycerol / Chelli, Riccardo; Gervasio, L. Francesco; Gellini, Cristina; Procacci, Piero; Cardini, Gianni; Schettino, Vincenzo. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - STAMPA. - 104:(2000), pp. 11220-11222. [10.1021/jp002677e]
Conformational distribution of gas-phase glycerol
CHELLI, RICCARDO;GELLINI, CRISTINA;PROCACCI, PIERO;CARDINI, GIANNI;SCHETTINO, VINCENZO
2000
Abstract
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.
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