| 查看: 2148 | 回复: 11 | ||
| 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 | ||
linyanglin木虫 (著名写手)
|
[求助]
请问有人知道怎样计算配合物基态的氧化电势，急用！如果解决了再送50金币
|
|
|
The rigorous way to obtain the GSOP (also termed ΔGox) is to compute the free energy difference between the neutral and the oxidized GS species, (G0 - G+)GS.16 The Gibbs free energy in solution of a species i (Gsolv) is defined as Gsolv=Gvac+ ΔGsolv, where Gvac is the Gibbs free energy in gas phase and ΔGsolv is the free energy of solvation. Gvac is obtained by performing a singlepoint calculation at the optimized geometry in vacuo, followed by frequency calculations in order to include the vibrational contribution to the total partition function. ΔGsolv i is obtained by a single-point calculation in solution and a reference calculation in gas phase at the geometry optimized in solution.Geometry optimizations of the neutral and oxidized sensitizers were carried out in gas phase and in acetonitrile, that is the solvent experimentally employed for the electrochemical measures, by using the B3LYP exchange-correlation functional and a 6-31G* basis set. Solvation effects were taken into account by means of the C-PCM solvation model as implemented in Gaussian 03 (G03). We employ the UAHF radii, expressly optimized to reproduce the experimental solvation energy of a series of organic molecules. For the calculation of ΔGox we adopted a 6-31+G* basis set, which includes both diffuse and polarization functions, since in preliminary calculations we found a sizable effect (+0.2-0.3 eV) of the diffuse functions on the computed ΔGox. We tested the performance of different GGA, hybrid GGA and meta-hybrid GGA functionals, also combining different exchange and correlation parts, in order to elucidate the combined effect on the computed ΔGox of the local and nonlocal HF exchange as well as of the correlation functional. 每个吉布斯自由能是如何得到的，输入文件的关键词应该怎样设置呢，谢谢。 [ Last edited by linyanglin on 2011-6-10 at 20:11 ] |
回复此楼» 猜你喜欢
招收0703开头的学硕调剂生 线上复试
已经有5人回复
-
湖北文理学院材料与化工专硕还有调剂名额，欢迎大家推荐考生！
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有68人回复
-
厦门大学侯旭团队招聘青年教师、博士后及博硕士研究生
已经有2人回复
-
哈工大深圳 表界面物理化学方向（胶体与界面，光谱探测研究） 博士招生
已经有0人回复
-
元素硫的化合价和氧化态
已经有1人回复
-
江苏科技大学2026年招聘启事
已经有2人回复
-
International Journal of Nanoscience属于中科院4区吗？
已经有0人回复
-
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有1人回复
-
香港中文大学（深圳）2026年招聘公告
已经有0人回复
-
北京工业大学2026年公开招聘公告
已经有0人回复
qwerasdf2783
金虫 (著名写手)
- 应助: 16 (小学生)
- 金币: 1464.9
- 散金: 56
- 红花: 2
- 帖子: 2461
- 在线: 291.8小时
- 虫号: 621467
- 注册: 2008-10-09
- 专业: 光化学和辐射化学
11楼2011-06-14 14:29:35
gmy1990
荣誉版主 (著名写手)
- QC强帖: 1
- 应助: 163 (高中生)
- 贵宾: 0.782
- 金币: 13422.7
- 散金: 526
- 红花: 42
- 沙发: 4
- 帖子: 1627
- 在线: 1019.7小时
- 虫号: 745920
- 注册: 2009-04-11
- 专业: 理论和计算化学
- 管辖: 量子化学
2楼2011-06-13 08:42:16
linyanglin
木虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 6105
- 散金: 3879
- 红花: 2
- 沙发: 1
- 帖子: 1067
- 在线: 559小时
- 虫号: 942497
- 注册: 2010-01-14
- 性别: MM
- 专业: 化学生物学与生物有机化学
3楼2011-06-13 09:16:42
gmy1990
荣誉版主 (著名写手)
- QC强帖: 1
- 应助: 163 (高中生)
- 贵宾: 0.782
- 金币: 13422.7
- 散金: 526
- 红花: 42
- 沙发: 4
- 帖子: 1627
- 在线: 1019.7小时
- 虫号: 745920
- 注册: 2009-04-11
- 专业: 理论和计算化学
- 管辖: 量子化学
4楼2011-06-13 09:49:21
