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about the scalar relativistic effect caused by heavy Br atom 已有2人参与
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We recently received a review's comment about taking aount into the scalar relativistic effect caused by heavy Br atom in the geometry optimization and single-ponit energy calculation of fragment ions C2H4Br2+,C2H4Br+,CH2Br+ and Br2+. In the original paper, we optimized the structures of these fragment ions at b3lyp/6-311++G(2df,2pd) theoretical level. The single-point energies of these fragment ions are calculated using ccsd(t) method with b3lyp/6-311++G(2df,2pd) zero-ponit energy corrections. The reviewer claimed that the scalar relativistic effect caused by heavy Br atom should be taken into account. I wonder if the scalar relativistic effect caused by heavy Br atom can be taken into account by introducing the relativistic pseudo-potential basis sets cc-PVTZ-PP for Br atoms. That is, the geometries of the fragments are optimized using the hybrid density functional B3LYP method, the basis sets used for C and H atoms are still 6-311++G (2df, 2pd) basis set while relativistic pseudo-potential basis set cc-PVTZ-PP is used for Br atoms. All relative single-point energies are further refined by the coupled cluster CCSD (T) method, and cc-PVTZ, cc-PVTZ-PP basis sets are respectively used for C H atoms and Br atoms with B3LYP zero-point energy corrections. I also want to know that if there are some mistakes or iaccuracy in my description above. |
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wuhua55552楼2014-08-30 13:37:34
3楼2014-08-30 13:43:26
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请参考这篇文献： http://scitation.aip.org/content ... 4/10.1063/1.4801872 其中Br和水的相互作用能计算。 |
4楼2014-09-02 09:35:32