Multipole moments of a water molecule in the gas phase.
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https://figshare.com/articles/dataset/_Multipole_moments_of_a_water_molecule_in_the_gas_phase_/739698
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资源简介：
The computed values for the quantum mechanical (QM) charge distribution and the 3-charge OPCA are compared to the corresponding experimental values [46]. The coordinate system is that of Figure 6(a). Due to the symmetry, for the octupole tensor = = and = = . Components of multipole moments with a value of zero are not shown. 1 debye (D) = 0.2082 Å.
创建时间：
2013-07-04
