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【求助】dmol中算偶极矩的结果，大家分析一下
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B 1 density at nucleus 71.649564 efg: xx yy zz / yz xz xy -0.0966 -0.0988 0.1954 0.1340 0.1378 0.0400 principal axis components -0.1613 -0.1377 0.2990 largest principal component 0.2990 asymmetry parameter 0.0788 其中各行分别代表什么？请大家告知 [ Last edited by aylayl08 on 2010-3-18 at 11:06 ] |
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2楼2009-04-01 21:36:16
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5楼2009-04-03 16:13:01
chimegreen
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study163(金币+3,VIP+0):谢谢参与 4-3 16:15
study163(金币+6,VIP+0):thanks 4-7 14:20
study163(金币+3,VIP+0):谢谢参与 4-3 16:15
study163(金币+6,VIP+0):thanks 4-7 14:20
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Dipole moment refers to the quality of a system to behave like a dipole. Dipole moment is the measured polarity of a polar covalent bond. It is defined as the product magnitude of charge on the atoms and the distance between the two bonded atoms. Its common unit is debye and SI unit is Coulomb metre. Dipole moments may be measured by comparing the dielectric constant and refractive index of solutions, where the solvent does not have a permanent dipole; e.g. cyclohexane. The solution should contain a non-dissociated solute molecule of choice. Dipole moment may also refer to: Electric dipole moment, the measure of the electrical polarity of a system of charges Transition dipole moment, the electrical dipole moment in quantum mechanics Magnetic dipole moment, the measure of the magnetic polarity of a system of charges Bond dipole moment, the measure of polarity of a chemical bond Electron electric dipole moment, the measure of the charge distribution within an electron Topological dipole moment, the measure of the topological defect charge distribution |
6楼2009-04-03 16:14:31