Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 138, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4809528
Keywords
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Funding
- Natural Sciences and Engineering Research Council (NSERC) of Canada
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Putative global minima are reported for methanol clusters (CH3OH)(n) with n <= 15. The predictions are based on global optimization of three intermolecular potential energy models followed by local optimization and single-point energy calculations using two variants of dispersion-corrected density functional theory. Recurring structural motifs include folded and/or twisted rings, folded rings with a short branch, and stacked rings. Many of the larger structures are stabilized by weak C-H center dot center dot center dot O bonds. (C) 2013 AIP Publishing LLC.
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