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Posts tagged density functional theory

Zasovskaya M. A.
Quantum-chemical modeling of the cluster hydrolysis process SOCl2 water dimers using Gaussian and Moltran software packages

Considering significance, a new important method of chemical research such as quantum-chemical calculation, which allows to predict geometrical structure, energy and other properties of the known and unknown molecules is compared to nuclear magnetic resonance (NMR). It should be noted that quantum-chemical research increases the number of chemical compounds not confined only to the synthesized one.
All calculations were performed on the program Gaussian03. This pro-gram predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments. Gaussian 03’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally (e.g., short-lived intermediates and transition structures).