2026-09-22T17:04:50Z https://www.ideals.illinois.edu/oai-pmh

oai:www.ideals.illinois.edu:2142/70373 2023-07-11 col_2142_5131 col_2142_14789 com_2142_5130 com_2142_14788 com_2142_8903

Liu, Shi-Yi 2014-12-15T23:18:59Z 2014-12-15T23:18:59Z 10000-01-01 1987 1987 High level theoretical calculations have been used in recent years with great success to study weak hydrogen bonded complexes. Spectroscopic constants and potential energy surfaces are all issues that may be addressed by theoretical investigations. One recurring conclusion from the various studies has been the importance of electrical interactions in hydrogen bonding. A simple model that includes both permanent moment interaction and charge polarization is developed and applied to a wide range of hydrogen bonded complexes. The results from the electrical model is compared with both high level ab initio results and experimental data when available, and it is found that it gives an excellent description of the orientational parameters in weakly bound complexes as well as account very well for the changes in the monomers' potential surfaces as a result of complex formation. The significance of the success the electrical model has had is that hydrogen bonding no longer appears to be a unique type of interaction. And that it may be possible to look at all molecular clusters in a very uniform way and this may pave the way to better understanding large biomolecular systems and condensed phase chemistry. Made available in DSpace on 2014-12-15T23:18:59Z (GMT). No. of bitstreams: 1 8721696.pdf: 3882994 bytes, checksum: af62d13d5bbde5f10970fe969ba51a96 (MD5) Previous issue date: 1987 Embargo set by: Seth Robbins for item 70539 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 146 p. Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 1987. http://hdl.handle.net/2142/70373 (UMI)AAI8721696 Chemistry, Physical The Role of Electrical Interactions in Hydrogen Bonding text Chemistry Chemistry University of Illinois at Urbana-Champaign Dissertation Ph.D.