Interaction-induced Electric Properties of van der Waals by Victor N. Cherepanov, Yulia N. Kalugina, Mikhail A. Buldakov

By Victor N. Cherepanov, Yulia N. Kalugina, Mikhail A. Buldakov

This short explains the speculation of the interaction-induced electric houses of van der Waals complexes. It makes a speciality of the interaction-induced electric dipole moments, polarizabilities and primary hyperpolarizabilities of atom-atomic, atom-molecular and molecular-molecular van der Waals complexes.

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In this figure the long-range analytical calculations, analytical calculations with taking into account the exchange contribution and the CCSD(T) calculations of the dipole moment components for configurations 3, 4 and 5 are given. 94 Eh aÀ6 0 for interacting methane and dinitrogen molecules is taken from Ref. [69]. 2). The exchange contribution to the dipole moment for considered configurations was found by fitting lexch to the difference between a ab initio and long-range calculations in the range of potential well for each configuration.

Phys. 34(5), 1215– 1235 (1977) 96. F. Mulder, M. S. Wormer, A. van der Avoird, Ab initio studies of long range interactions between ethylene molecules in the multipole expansion. Theor. Chim. Acta 46(1), 39–62 (1977) 97. S. Wormer, F. Mulder, A. van der Avoird, Quantum theoretical calculations of van der Waals interactions between molecules. Anisotropic long range interactions. Int. J. Quant. Chem. 11(6), 959–970 (1977) 98. P. Coulon, R. W. Lekkerkerker, Approximate calculation of the dynamic polarizabilities and dispersion interaction for ethylene molecules.

W. Fowler, Dispersion dipoles, quadrupoles and electric-field gradients. Chem. Phys. 143, 447–457 (1990) X. H. C. Hunt, Long-range, collision-induced dipoles of Td-D∞h molecule pairs: theory and numerical results for CH4 or CF4 interacting with H2, N2, CO2, or CS2. J. Chem. Phys. E. C. Hunt, Dipoles induced by van der Waals interactions during collisions of atoms with heteroatoms or with centrosymmetric linear molecules. J. Chem. Phys. H. Champagne, X. C. Hunt, Nonadditive three-body polarizabilities of molecules interacting at long range: theory and numerical results for the inert gases, H2, N2, CO2, and CH4.

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