PREDICTIONS OF STRUCTURES AND PROPERTIES OF NOVEL MOLECULAR SPECIES USING AB INITIO QUANTUM CHEMICAL TECHNIQUES

摘要

First-principles based quantum chemical methods can be employed to desigm new molecular system and to characterize them through prediction of their structure and various physico-chemical properties. Here an overview of some of our ongoing work is presented. Particularly, the prediction of chemical compounds formed by rare gas atoms is discussed. Excellent correlation between the calculated electric dipole polarizability of hydrogen-bonded molecular assemblies with aggregation number has also been demonstrated to exist. Finally, the scope of computational techniques in rationalizing the experimentally observed results described briefly, with a special emphasis to lanthanide and actinide chemistry.