| 查看: 2029 | 回复: 5 | ||
| 【悬赏金币】回答本帖问题，作者xuexizhels将赠送您 20 个金币 | ||
xuexizhels新虫 (小有名气)
|
[求助]
S1态能量随分子键键角度变化而变化怎么用高斯计算已有1人参与
|
|
|
在文献中，看到图C这样的一个计算。讲的是S1态、T1态能量随分子键键角度变化而变化。T1态能量变化好计算，但是S1能量计算我不会。求助高斯计算大神，怎么写程序计算？ Fig. 3. DFT calculations and the RASI mechanism. (A) Optimized geometries of CMA1 in S0, S1 and T1 states. (C) Schematic of the RASI mechanism based on TD-DFT calculations, illustrating the stabilization of S1 and destabilization of T1 as the dihedral angle between donor and acceptor increases from co-planar (P) to rotated (R) geometries. Oscillator strength for the S1 to the ground state varies approximately sinusoidally with dihedral angle. S1-T1 degeneracy occurs at angle θ0. Trajectories for photogenerated singlets (dot) and electricallygenerated triplets (dash) are indicated.  11.png |
回复此楼
2楼2017-08-29 16:37:51
xuexizhels
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1363.1
- 散金: 30
- 帖子: 219
- 在线: 77.9小时
- 虫号: 2739011
- 注册: 2013-10-20
- 性别: GG
- 专业: 理论和计算化学
3楼2017-08-29 16:54:43
|
本帖内容被屏蔽 |
4楼2017-11-13 16:00:11
lkk1213
新虫 (正式写手)
- 应助: 16 (小学生)
- 金币: 2552.1
- 散金: 5
- 红花: 10
- 帖子: 441
- 在线: 65.3小时
- 虫号: 4861545
- 注册: 2016-07-22
- 性别: GG
- 专业: 金属有机化学
5楼2017-11-13 19:04:17
xuexizhels
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1363.1
- 散金: 30
- 帖子: 219
- 在线: 77.9小时
- 虫号: 2739011
- 注册: 2013-10-20
- 性别: GG
- 专业: 理论和计算化学
6楼2017-11-13 23:08:59
50