24小时热门版块排行榜

>论坛更新日志 (3520)
>虫友互识 (1027)
>硕博家园 (1021)
>导师招生 (181)
>休闲灌水 (127)
>考博 (119)
>博后之家 (104)
>海外博后 (100)
>文献求助 (96)
>学术会议 (73)
>论文投稿 (51)
>招聘信息布告栏 (47)
>催化 (35)
>考研 (13)
>基金申请 (12)
>电化学 (10)

返回列表

dgcrcat

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 815.7
帖子: 113
在线: 173.2小时
虫号: 460682

[交流] 【求助】荧光发射光谱数据分析的疑问

用gaussian计算荧光发射光谱得出的数据的疑问？

Excitation energies and oscillator strengths:

Excited state symmetry could not be determined.
Excited State 1:  2.044-?Sym 1.9688 eV  629.75 nm  f=0.0000  =0.794
   27B -> 29B    -0.98805
   28B -> 31B    -0.13994
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) =  -381.516453647
Copying the excited state density for this state as the 1-particle RhoCI density.

Excited state symmetry could not be determined.
Excited State 2:  2.043-?Sym 1.9189 eV  646.12 nm  f=0.0000  =0.794
   27B -> 31B       0.13679
   28B -> 29B       0.98870

Excited state symmetry could not be determined.
Excited State 3:  2.031-?Sym 2.6785 eV  462.89 nm  f=0.1834  =0.781
   26A -> 30A       0.15260
   29A -> 31A       0.29415
   26B -> 29B       0.94161
..........

这个结果中得到的荧光发射光谱,是不是应该是f值不为0的时候对应的2.6785 eV ?

回复此楼