Shiv Pal

4 Questions 5 Answers 0 Followers

Questions related from Shiv Pal

IRC calculation path is reversed ?

I did a IRC calculation for a molecule having Ge, C, H, N, O and B atoms. At the lower level of theory (hf/3-21g) , its going form reactant to product nicely. But at higher level of theory (...

25 December 2017 7,694 7 View

Why , there is two Lp* on Ge atom while it have only one empty p orbital ?

I did a NBO calculation on molecule having Ge and N atom . I want to study donation of lone pair of N to empty orbital of Ge. Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis...

25 February 2016 6,302 0 View

How to find out which lone pair of electron is taking part in HOMO-LUMO transition ?

Hello Everyone, I did TDDFT calculation on a system having N,P, Cl, and Au atoms for absorption spectra. All atoms of them have lone pair and HOMO is basically composed of lone pairs of these...

18 January 2016 6,608 5 View

Can anyone help me to understand the LUMO of Si(II)-AgOTf complex?

I have Si(II)-silver complex. We did DFT calculation to optimize the structure by using two different basis sets. In one case [6-311(d,p)] LUMO is localized on Phenyl ring attached to Si(II) and...

13 October 2015 8,761 3 View