In this letter ab initio electronic structure calculations are performed for extensive geometries Of CS2. A newly written program is used to fit the computed energies into the Sorbie-Murrel function, whose contour plo...In this letter ab initio electronic structure calculations are performed for extensive geometries Of CS2. A newly written program is used to fit the computed energies into the Sorbie-Murrel function, whose contour plots are illustrated.展开更多
The van der Waals (vdW) interaction is very important in fields of physics, biology and chemistry, and its role in reaction dynamics is an issue of great interest. In this review, we focus on the recent progresses in ...The van der Waals (vdW) interaction is very important in fields of physics, biology and chemistry, and its role in reaction dynamics is an issue of great interest. In this review, we focus on the recent progresses in the theoretical and experimental studies on the vdW interaction in bimolecular reactions. In particular, we review those studies that have advanced our understanding of how the vdW interaction can strongly influence the dynamics in both direct activated and complex-forming reactions, and further extend the discussion to the polyatomic reactions involving more atoms and those occurring at cold and ultracold temperatures. We indicate that an accurate description of the delicate vdW structure and long-range potential remains a challenge nowadays in either ab initio calculations or the fitting of the potential energy surfaces. We also present an explanation on the concept of vdW saddle proposed by us recently which may have general importance.展开更多
文摘In this letter ab initio electronic structure calculations are performed for extensive geometries Of CS2. A newly written program is used to fit the computed energies into the Sorbie-Murrel function, whose contour plots are illustrated.
基金supported by the National Natural Science Foundation of China (No.21773251 and No.91741106)the Beijing National Laboratory for Molecular Sciences and Chinese Academy of Sciences
文摘The van der Waals (vdW) interaction is very important in fields of physics, biology and chemistry, and its role in reaction dynamics is an issue of great interest. In this review, we focus on the recent progresses in the theoretical and experimental studies on the vdW interaction in bimolecular reactions. In particular, we review those studies that have advanced our understanding of how the vdW interaction can strongly influence the dynamics in both direct activated and complex-forming reactions, and further extend the discussion to the polyatomic reactions involving more atoms and those occurring at cold and ultracold temperatures. We indicate that an accurate description of the delicate vdW structure and long-range potential remains a challenge nowadays in either ab initio calculations or the fitting of the potential energy surfaces. We also present an explanation on the concept of vdW saddle proposed by us recently which may have general importance.
