Relativistic Ab initio Study On PtF and HePtF

Access full-text files




Zou, Wenli L.
Liu, Yang
Boggs, James E.

Journal Title

Journal ISSN

Volume Title



The electronic structures and spectroscopic constants of the first three low-lying electronic states (Omega = 1/2, 3/2, and 5/2) of the linear HePtF complex were investigated by highly accurate relativistic ab initio methods, in which the spin-orbit coupling was taken into account, and compared with the results of PtF. It shows that the complex is significantly different from the typical van der Waals systems because of short He-Pt bond distances (1.80 similar to 1.87 angstrom), large He-Pt stretching frequencies (500 similar to 600 cm(-1)), considerable binding energies (1400 similar to 2500 cm(-1) with corrections), and a small electron transfer from helium (about 0.06). However, the topological analysis of the electron density distribution indicates that there is strong van der Waals interaction in the He-Pt bond instead of weak covalent one.



LCSH Subject Headings


Zou, Wenli, Yang Liu, and James E. Boggs. "Relativistic ab initio study on PtF and HePtF." Dalton Transactions 39, no. 8 (Jan., 2010): 2023-2026.