Molecular orbital studies of methanol polymers using a minimal basis set
Molecular orbital studies of methanol polymers using a minimal basis set
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使用最小基组对甲醇聚合物进行分子轨道研究
DOI：
10.1063/1.434966
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发表时间：
1977
期刊：
影响因子：
--
通讯作者：
L. Curtiss
中科院分区：
文献类型：
--
作者：
L. Curtiss
我们进行了从头算最小基集LCAO-SCF分子轨道计算，以确定甲醇小分子群的结合能和结构[(CH3OH)n n = 3,4,5,6]，特别强调了与甲醇蒸气实验测量相关的方面。对于三聚体和更高级的聚合物，环状结构比开放结构更稳定。甲醇聚合物在结合能和结构上与先前研究的水聚合物非常相似。该四聚体在红外、PVT、热容量和导热系数测量中的特殊稳定性与理论结果一致。
Ab initio minimal basis set LCAO–SCF molecular orbital calculations have been carried out to determine the binding energies and structures of small groups of methanol molecules [(CH3OH)n n = 3,4,5,6] with particular emphasis on aspects relevant to experimental measurements on methanol vapor. Cyclic structures are found to be more stable than the open structures for the trimer and higher polymers. The methanol polymers are very similar to the previously studied water polymers in binding energy and structure. A special stability found for the tetramer in infrared, PVT, heat capacity, and thermal conductivity measurements is consistent with the theoretical results.