期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4893178
关键词
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资金
- Natural Sciences and Engineering Research Council (NSERC) of Canada
Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%. (C) 2014 AIP Publishing LLC.
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