| 查看: 512 | 回复: 3 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[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
2025年沈阳工业大学、沈阳化工大学硕士研究生接收调剂
已经有0人回复
-
汕头大学化学招调剂，相关内容如下。
已经有4人回复
-
物理化学论文润色/翻译怎么收费?
已经有97人回复
-
大湾区大学（筹）刘天辉课题组招收博士生（与中山大学物理学院联合培养）
已经有16人回复
-
PbS量子点如何确定浓度
已经有11人回复
-
大湾区大学刘天辉课题组招收2026级博士生（与中山大学物理学院联合培养）
已经有22人回复
-
PbS量子点紫外吸收
已经有0人回复
-
比利时鲁汶大学与国家留学基金委共同资助博士研究生CSC-KU Leuven PhD Scholarship
已经有0人回复
-
七嗪类物质合成求助
已经有0人回复
-
半透性容器进行高湿或者低湿研究
已经有0人回复
-
伦敦大学学院Benjamin Moss博士招收人工智能、原位光谱、催化相关26年博士生
已经有11人回复
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
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: 12836.4
- 散金: 27307
- 红花: 300
- 帖子: 4667
- 在线: 925.7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