Structures and energetics of extended proton-bound N₂H⁺–He_n (n=1–17) complexes

Abstract

The series of proton-bound N₂H⁺He _n (n=1–17) complexes was studied by ab initio methods for the first time. The structures of cations are based on the consecutive filling of five ligand shells. The capacity of the shells located on planes perpendicular to the N₂H⁺ axes amounts to five. Shells are well separated in space, and the pattern of changes of the ligand properties in different shells is also visible in the energetics and other characteristics. The consecutive attachment of helium atoms to the N₂H⁺He cation shortens the N–H⁺ bond and increases its strength. This effect, visible also as an unusual variation of the ν_N–H+ stretching and atomic charge on the proton, is a characteristic feature of the proton-bound complexes with noble atoms.

Acknowledgements

This work was supported by NSF EPSCOR Grant No. 99–01–0072–08, CREST Grant No. HRD–01–25484, a Wroclaw University of Technology grant, and the AHPCRC under agreement number DAAH04–95–2–00003, contract number DAAH04–95–C–0008, the contents of which do not necessarily reflect the position or policy of the government, and no official endorsement should be inferred. The Mississippi Center for Supercomputing Research and the Wroclaw Center of Computing and Networking are acknowledged for a generous allotment of computer time.

Notes

Dedicated to Professor Nicholas C. Handy.

Additional information

Notes on contributors

J. Leszczynski *

Dedicated to Professor Nicholas C. Handy.