The orbital of Fukui function was extracted and created from the output file of Gaussian with multiwfn software (引用) and visualized in VDM software (引用). The condensed Fukui function was extracted from output file of Gaussian with multiwfn software.
A:
Fukui function没法说orbital
VMD不是VDM
Q:
[图片]
那这个半透明的也该怎么描述
应该
A:
Fukui function and condensed Fukui function were calculated by Multiwfn based on wavefunction generated by Gaussian09. VMD was used to plot isosurface of Fukui function.
It is now well known that inner orbital ionization occurs readily in molecules in strong fields, A summary of this can be found in E P Fowe et al, in "Coherence and Ultrafast Pulses", chapt 21, (Intech Pub,Vienna 2011). Furthermore in that review and recent PRA papers by EP Fowe ,the authors will find that B3LYP functional in TDDFT does not give satisfactory ionization rates-The LB94 seems to be best. The authors should discuss the validity of their simulations supporting the interesting experimental results.