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In this paper, thermal properties were performed by using semi-empirical theoretical calculations to study the molecular structure of a nonlinear molecular system, the (S2F2) molecule in the infrared region, by using semi-empirical quantum programs in the (MNDO / PM3) method. This study is under the condition of obtaining the stable structure of th...
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Context 1
... obtaining the initial matrix and inserting it into the WinMopac7.21 program, the final matrix shown in Table 2 is obtained, then the main window is reopened again and the final matrix is copied instead of the primary matrix and then an execution instruction is given to the program to start the calculation. ...