Description
One of the equilibrium mass phenomena is the second virial coefficient. This coefficient is a fundamental property that is usually used to evaluate intermolecular potentials. For this purpose, the second virial coefficient of the gaseous F2 molecule is obtained by computational chemistry methods and by using the potential energy level obtained by the QCISD-T method and the aug-cc-pvtz basis set. It will be calculated and compared with experimental values.
The quality of the calculated energy level depends on the theoretical level used in the calculation of interaction energies. In recent years, high-level quantum mechanical calculations have been performed to construct a large number of accurate potential energy levels for many small or medium-sized molecular species. Another application of the second virial coefficient is its role in calculating other properties of fluorine gas, including the critical temperature.
Various laboratory methods such as crystal structure measurements and virial coefficients have been used to study multispecies effects. Especially during the last decade, van der Waals species has become a very important tool in the study of multispecies interactions, especially trispecies. Therefore, the theoretical investigation of non-incremental forces, especially three-species forces, is very important. Also, in this research, an attempt is made to investigate the effect of the third species on the intermolecular potential energy of F2-F2. To achieve this goal, the third F2 molecule approaches the F2-F2 dimer in six different directions and its energy will be studied.
Calculation of The Second Coefficient Virial in MATLAB
In this project, various models have been modeled with MATLAB software, which can be used to check the second coefficient of virial. Various methods have been reported. Also, these methods have been tested with laboratory data (in addition to a new method checked with a laboratory method). The complete accuracy of the new method has also been checked with laboratory data. In this project, which has been done from various articles, a complete report has been given to be presented to the professor.
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