期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 1, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3282265
关键词
atom-atom collisions; beryllium compounds; density functional theory; krypton compounds; lithium compounds; van der Waals forces
资金
- CNPq
- INEO/INCT-MCT
- FAPESP
We present a van der Waals density functional from high order multipole dispersion interactions between pairs of atoms. Calculated C-2m < 16 dispersion coefficients for dimers involving alkali, alkaline-earth, and noble gas atoms show mean absolute deviations in the range of 2%-6% from highly accurate calculations. This successful test indicates that this approach can yield efficient algorithms for calculation of van der Waals forces.
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