Entry requirements

Knowledge and skills corresponding to the courses Mathematics 20 credit points,Organic Chemistry 7 credit points,Physical Chemistry 8 credit points,Quantum chemistry and Chemical Bonding together 8 credit points.

Aims

Give deeper knowledge and skills in methods use in computational chemistry based on quantum chemistry and used in organic chemistry for mechanistic studies.

Content

The course deal with computational methods like Hartree-Fock and electron correlating methods. Methods to calculate chemical charateristics like charge distriubution, UV-vis transitions, IR-frequencies and NMR chemical shifts. Methods to localise transition states will also be discussed.

Instruction

Lectures, seminars and laboratory work. Laboratory work, oral and written presentations are obligatory.

Assessment

Examinaion is arranged at the end of the course. The laboratory work and the written report must aslo be passed.