A Harmonic Potential Function for Lithium Sodium DiFlouride

Authors

Richard J. Mawhorter, Pomona CollegeFollow
Robert J. Cave, Harvey Mudd CollegeFollow
C.R. Pulham, University of Edinburgh
S. Biermann, Freie Universitat Berlin
T. Törring, Freie Universitat Berlin

Document Type

Article

Department

Physics (Pomona), Astronomy (Pomona), Chemistry (HMC)

Publication Date

1997

Abstract

A harmonic force field for the mixed alkali halide dimer LiNaF₂ is reported based on microwave centrifugal distortion coefficients and matrix-isolation vibrational frequencies for both ⁶LiNaF₂ and ⁷LiNaF₂, and an ab initio force field. It is compared to RHF and MP2 ab initio calculations, with a particular emphasis on determining reliable general alkali halide mean amplitudes of vibration l. Detailed comparisons between ionic model, RHF, MP2, and CCSD ab initio dipole moment values and the experimental value of 2.64(2) D are also made.

Rights Information

© 1997 Published by Elsevier B.V.

DOI

10.1016/S0022-2860(97)00017-3

Recommended Citation

R.J. Mawhorter, R.J. Cave, C.R. Pulham, S. Biermann, J. Hoeft, T. Törring, A harmonic potential function for lithium sodium difluoride, LiNaF2, Journal of Molecular Structure, Volumes 413–414, 30 September 1997, Pages 415-422, ISSN 0022-2860, http://dx.doi.org/10.1016/S0022-2860(97)00017-3. (http://www.sciencedirect.com/science/article/pii/S0022286097000173)