期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4809528
关键词
-
资金
- Natural Sciences and Engineering Research Council (NSERC) of Canada
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据