A QUANTUM MOLECULAR SIMILARITY ANALYSIS OF CHANGES IN MOLECULAR ELECTRON DENSITY CAUSED BY BASIS SET FLOTATION AND ELECTRIC FIELD APPLICATION

摘要

Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed. (C) 1997 American Institute of Physics. [References: 20]