戻る
JP10

Theoretical Studies on Van der Waals Trimers (3):R2/NH3(R=He,Ne,Ar)

○Hideo SEKIYAMA（Faculty of Science and Engineering, Shizuoka Institute of Science and Technology），Hirokazu HIRAYAMA，Yuusuke TAKAHASHI（Faculty of Science and Engineering, Shizuoka Institute of Science and Technology），Shinnosuke KATO（Faculty of Science and Engineering, Shizuoka Institute of Science and Technology）

The study of intermolecular interactions is a useful step toward gaining a basic understanding of the dynamic behaviour of molecules in various environments. Especially, interactions of the ammonia (NH3) molecule with other molecules provide valuable information on protein-protein interactions or protein-solvent interactions in biological systems. From this point of view, high-level ab initio calculations [MP2] using correlation consistent basis sets of Dunning [aug-cc-pVTZ] were carried out to study the structures and stability of He2/NH3, Ne2/NH3 and Ar2/NH3 Van der Waals trimers and to clarify the nature of three-body interactions. For the most stable structure of He2/NH3, each He atom is located midway between two of the NH3 hydrogen atoms. On the other hand, the global minima on the potential energy surface of Ne2/NH3 and Ar2/NH3 occur at geometries in which a N-H axis of NH3 directed toward one of the rare gas atoms and the other rare gas atom midway between two of the NH3 hydrogen atoms. He-He interaction in He2/NH3 is considerably weaker than in He2 dimer. However, for the Ne2/NH3 and Ar2/NH3, the interactions between two rare gas atoms are almost as strong as in rare gas dimers.