DOI: 10.1063/1.458515. On the dissociation energy of Mg2

10.1063/1.458515

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The bonding in the X 1Σ+g state of Mg2 is investigated using near-complete valence one-particle Slater and Gaussian basis sets containing up to h functions. Full configuration interaction (FCI) calculations are used to calibrate four-electron correlation treatments. We show that the four-electron complete CI limit can be approached using a sequence of either second-order CI (SOCI) or interacting correlated fragment (ICF) calculations. At the valence level, our best estimate of the dissociation energy (De) is 464 cm−1. We show that this is a lower limit and probably within 5 cm−1 of the complete basis value. The inclusion of core–valence correlation using a model operator approach decreases De by about 35 cm−1 and increases the bond length by 0.03 a0, thereby yielding spectroscopic constants in good agreement with experiment. Attempts to compute the core–valence effect accurately by expanding the CI treatment were unsuccessful.

Bibliography

Partridge, H., Bauschlicher, C. W., Pettersson, L. G. M., McLean, A. D., Liu, B., Yoshimine, M., & Komornicki, A. (1990). On the dissociation energy of Mg2. The Journal of Chemical Physics, 92(9), 5377â5383.

Authors 7

Harry Partridge (first)
Charles W. Bauschlicher (additional)
Lars G. M. Pettersson (additional)
A. D. McLean (additional)
Bowen Liu (additional)
M. Yoshimine (additional)
Andrew Komornicki (additional)

References 28 Referenced 64

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:36 a.m.)
Indexed	1 year, 3 months ago (May 23, 2024, 6 p.m.)
Issued	35 years, 4 months ago (May 1, 1990)
Published	35 years, 4 months ago (May 1, 1990)
Published Print	35 years, 4 months ago (May 1, 1990)

Funders 0

None

BibTeX

@article{Partridge_1990, title={On the dissociation energy of Mg2}, volume={92}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.458515}, DOI={10.1063/1.458515}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Partridge, Harry and Bauschlicher, Charles W. and Pettersson, Lars G. M. and McLean, A. D. and Liu, Bowen and Yoshimine, M. and Komornicki, Andrew}, year={1990}, month=may, pages={5377–5383} }

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