5 Questions 62 Answers 0 Followers
Questions related from Mohammad Jane Alam
Most of the programs use rectilinear normal coordinates in frequency calculations. The molecular vibrations defined by rectilinear normal coordinates are based on the infinitesimal approximation...
02 February 2014 4,353 5 View
...
05 May 2013 4,040 8 View
How do I identify electronic transitions (sigma to sigma*, pi to pi*, n to sigma* and n to pi*) in experimental UV-Vis spectra of molecules with help of TD-DFT calculations?
04 April 2013 3,786 7 View
ONIOM (High level:Medium level:Low level) is the hybrid method of Morokuma and co-workers that enables different levels of theory to be applied to different parts of a molecule/system and combined...
03 March 2013 695 3 View
Which one is most stable among the o-,m-,p-iodonitrobenzene in gaseous and solution phase? And why?
11 November 2012 7,213 0 View
