| 查看: 529 | 回复: 3 | |||
[交流]
about the scalar relativistic effect caused by heavy Br atom 已有2人参与
|
|
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. |
回复此楼» 猜你喜欢
研究发现一个新的临界系数，独立于临界压缩因子
已经有7人回复
-
200年来人们一直无法破解的难题： 气液临界点状态方程
已经有7人回复
-
物理化学论文润色/翻译怎么收费?
已经有230人回复
-
关于引力延迟下双星系统角动量不守恒的疑惑---求高手解答！
已经有10人回复
-
已知面上挂了，小学校实验方向无平台，感觉太难了
已经有26人回复
-
求助各位大佬，球球了，在这科萨头
已经有0人回复
-
请问四氢呋喃溶解的聚合物用甲醇沉淀时，如何使沉淀过程加速？
已经有2人回复
-
Chemical Bonding at Surfaces and Interfaces,最经典的一本表面上化学相互作用教材
已经有0人回复
beefly
专家顾问 (职业作家)
地沟油冶炼专家
-
专家经验: +458 - QC强帖: 12
- 应助: 88 (初中生)
- 金币: 12885.9
- 散金: 27307
- 红花: 300
- 帖子: 4669
- 在线: 926.2小时
- 虫号: 408372
- 注册: 2007-06-21
- 性别: GG
- 专业: 理论和计算化学
- 管辖: 计算模拟
wuhua55552楼2014-08-30 13:37:34
3楼2014-08-30 13:43:26
yongleli
木虫 (正式写手)
- 应助: 93 (初中生)
- 金币: 3769.1
- 散金: 369
- 红花: 24
- 帖子: 764
- 在线: 101.3小时
- 虫号: 303595
- 注册: 2006-12-03
- 专业: 原子和分子物理
★
小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
|
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