caa a22 4500 465818781 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19901101xx s 000 0 eng 10.1007/BF00528878 doi (NATIONALLICENCE)springer-10.1007/BF00528878 Comparison of potential energy maps and molecular shape invariance maps for two-dimensional conformational problems [Elektronische Daten] [Gustavo Arteca, Gerard Heal, Paul Mezey] Summary: It is well known that many molecular properties are strongly dependent on internal nuclear arrangements. Two possible, independent approaches can be followed while studying changes in molecular characteristics as functions of the nuclear geometry. These are the analysis of potential energy surfaces and the analysis of molecular shape. In this work, we seek to establish relationships between potential energy maps and shape invariance region maps, where each point of these maps represents a nuclear configuration. The study is performed by analyzing the occurrence and lack of certain symmetries in both types of maps. As illustrative examples, we consider the three structural isomers of the dihydroxybenzene molecule. Potential energy is computed at the STO-3G ab initio level, while the shape is described by the shape group method as applied to fused-sphere van der Waals surfaces. It is shown that the symmetry of the shape invariance maps follows closely, but not exactly, the symmetry of potential energy surfaces. The molecular surface is thus "blind” to some small changes of the potential (a feature to be expected to hold also for molecular surfaces defined in terms of electronic charge density). Our findings suggest that a crude fused-sphere model may suffice to describe some of the structural changes in molecular surfaces, as well as their relationships to the electronic energy. Springer-Verlag, 1990 Molecular shape nationallicence Conformational energy maps nationallicence Shape invariance maps nationallicence van der Waals surfaces nationallicence Arteca Gustavo Department of Chemistry and Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Saskatchewan, Canada aut Heal Gerard Department of Chemistry and Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Saskatchewan, Canada aut Mezey Paul Department of Chemistry and Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Saskatchewan, Canada aut Theoretica chimica acta Springer-Verlag 76/6(1990-11-01), 377-390 0040-5744 76:6<377 1990 76 214 https://doi.org/10.1007/BF00528878 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00528878 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Arteca Gustavo Department of Chemistry and Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Saskatchewan, Canada aut NATIONALLICENCE 700 1- Heal Gerard Department of Chemistry and Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Saskatchewan, Canada aut NATIONALLICENCE 700 1- Mezey Paul Department of Chemistry and Department of Mathematics, University of Saskatchewan, S7N 0W0, Saskatoon, Saskatchewan, Canada aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 76/6(1990-11-01), 377-390 0040-5744 76:6<377 1990 76 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer