Yulia Kalugina

Potential Energy, Dipole Moment, Polarizability of Ch4-n2, C2h4-c2h4: Theoretical Investigation of Potential Energy, Dipole Moment and Polarizability of the Ch4-n2 and C2h4-c2h4 Complexes Yulia Kalugina

In the present thesis both ab initio and analytical calculations were carried out for the potential energy, dipole moment and polarizability surfaces of the weakly bound van derWaals complexes CH4-N2 and C2H4-C2H4 for a broad range of intermolecular separations and configurations in the approximation of the rigid interacting molecules. For ab initio calculations the CCSD(T), CCSD(T)-F12 and less computationally expensive methods such as MP2, MP2-F12, SAPT, DFT-SAPT were employed (for all methods the aug-cc-pVTZ basis set was used). The BSSE correction was taken into account during the calculations. The analytical calculations were performed in the framework of the classical long-range approximation. A model accounting the exchange effects in the range of small overlap of the electron shells of interacting molecules has been suggested to describe the dipole moment of the CH4-N2 van der Waals complexes in analytical form for large intermolecular separations including the range of potential wells. In this model the total dipole moment is considered to be the sum of exchange, induction and dispersion contributions.