Exploration of the potential energy surfaces of small ethanol clusters.

作者: Alhadji Malloum , Jean Jules Fifen , Jeanet Conradie

DOI: 10.1039/D0CP01393E

关键词:

摘要: … In this work, we thoroughly explored the potential energy surfaces of neutral ethanol clusters from dimer to pentamer. For each cluster size, we identified all possible combinations of …

参考文章(61)
Jun Zhang, Michael Dolg, ABCluster: the artificial bee colony algorithm for cluster global optimization. Physical Chemistry Chemical Physics. ,vol. 17, pp. 24173- 24181 ,(2015) , 10.1039/C5CP04060D
Kedong Wang, Wei Li, Shuhua Li, Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20. Journal of Chemical Theory and Computation. ,vol. 10, pp. 1546- 1553 ,(2014) , 10.1021/CT401060M
Amadeu K. Sum, Stanley I. Sandler, Ab initio calculations of cooperativity effects on clusters of methanol, ethanol, 1-propanol and methanethiol Journal of Physical Chemistry A. ,vol. 104, pp. 1121- 1129 ,(2000) , 10.1021/JP993094B
Paula E. Janeiro-Barral, Massimo Mella, E. Curotto, Structure and energetics of ammonia clusters (NH3)n (n = 3-20) investigated using a rigid-polarizable model derived from ab initio calculations. Journal of Physical Chemistry A. ,vol. 112, pp. 2888- 2898 ,(2008) , 10.1021/JP7106796
P. Lalanne, J. M. Andanson, J.-C. Soetens, T. Tassaing, Y. Danten, M. Besnard, Hydrogen Bonding in Supercritical Ethanol Assessed by Infrared and Raman Spectroscopies Journal of Physical Chemistry A. ,vol. 108, pp. 3902- 3909 ,(2004) , 10.1021/JP0309466
R. A. Kendall, thom H. Dunning, Jr., Robert J. Harrison, Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions Journal of Chemical Physics. ,vol. 96, pp. 6796- 6806 ,(1992) , 10.1063/1.462569
Sergey Kazachenko, Satya Bulusu, Ajit J. Thakkar, Methanol clusters (CH3OH)n: putative global minimum-energy structures from model potentials and dispersion-corrected density functional theory. Journal of Chemical Physics. ,vol. 138, pp. 224303- 224303 ,(2013) , 10.1063/1.4809528
Jorge David, Doris Guerra, Albeiro Restrepo, Structural characterization of the (methanol)4 potential energy surface. Journal of Physical Chemistry A. ,vol. 113, pp. 10167- 10173 ,(2009) , 10.1021/JP9041099