I just newly switched to theoretical chemistry from experimental kinetics. Presently I am interested to find out the band gaps of some simple metal complexes or organic complexes. How can I start? I have a very small experience on ab-initio methodology. Especially I used DFT calculation for optimization of structures, IRC calculation and so on for mechanistic interpretations. I used gaussian09 in Linux and Gaussview for previewing. Can anybody suggest me shortly as a whole for the process of my interest or help me giving some useful links for beginning?
You may need theoretical prowess along with practical knowledge in handling the software. A good account of theoretical solid state physics you can find in Walter Harrison's http://www.amazon.com/Electronic-Structure-Properties-Solids-Chemical/dp/0486660214 If you grasp the concepts in the book, very fundamental to solid state, you can easily work with different software!
Jestin Mandumpal, Thank you very much for your very kind prompt reply. I already studied some of the literatures but not exactly this text. I am collecting and soon will go through this text. Possibly you are experienced in this field and I shall communicate with you for further suggestions. Take care and again thanks a lot for your suggestion.
Keshab K. Adhikary
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