Browsing by Author "Durmaz, S."
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DFT and statistical mechanics entropy calculations of diatomic and polyatomic molecules
Serdaroglu, G.; Durmaz, S. (NATL INST SCIENCE COMMUNICATION-NISCAIR, 2010)Ab initio/DFT and statistical mechanics methods for calculation of entropy are,reported for 20 molecules in which internal rotations are absent, and are compared with the experimental values. Agreement between these data ...