Physical Sciences and Mathematics Commons^™

Studies Of Dispersion Energy In Hydrogen‐Bonded Systems. H2o–Hoh, H2o–Hf, H3n–Hf, Hf–Hf, M. M. Szczesniak, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Dispersion energy is calculated in the systems H₂O–HOH, H₂O–HF, H₃N–HF, and HF–HF as a function of the intermolecular separation using a variety of methods. M≂ller–Plesset perturbation theory to second and third orders is applied in conjunction with polarized basis sets of 6‐311G∗∗ type and with an extended basis set including a second set of polarization functions (DZ+2P). These results are compared to a multipole expansion of the dispersion energy, based on the Unsöld approximation, carried out to the inverse tenth power of the intermolecular distance. Pairwise evaluation is also carried out using both atom–atom …