DOI: 10.1002/qua.560270507. Local exchange‐correlation approximations and first‐row molecular dissociation energies

Local exchange‐correlation approximations and first‐row molecular dissociation energies

10.1002/qua.560270507

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractRecent Xα calculations of bond energies and other related properties of first‐row diatomic molecules show very encouraging agreement with experiment. In the worst cases, however, the Xα dissociation energies overestimate the experimental values by almost 2 eV. Therefore, we have examined several refinements of the Xα theory and their effects on molecular bond lengths, bond energies, and vibrational frequencies. Among them, gradient corrections to the Xα exchange energy and also some variations of the local spin‐density correlation energy approximation are considered. We find that a local exchange‐correlation functional with gradient corrections gives dissociation energies in significantly better agreement with experiment than the Xα approximation.

Bibliography

Becke, A. D. (1985). Local exchangeâcorrelation approximations and firstârow molecular dissociation energies. International Journal of Quantum Chemistry, 27(5), 585â594. Portico.

Authors 1

A. D. Becke (first)

References 21 Referenced 61

10.1063/1.438313
10.1063/1.442958
10.1063/1.445285
10.1103/PhysRevLett.22.807
{'key': 'e_1_2_1_6_2', 'first-page': '827', 'volume': '3', 'author': 'Herman F.', 'year': '1970', 'journal-title': 'Int. J. Quantum Chem. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Quantum Chem. Symp. by Herman F. (1970)
10.1088/0022-3719/5/13/012
10.1103/PhysRevB.13.4274
10.1016/0301-0104(75)85028-2
{'key': 'e_1_2_1_10_2', 'volume-title': 'The Self‐Consistent Field for Molecules and Solids', 'author': 'Slater J. C.', 'year': '1974'} / The Self‐Consistent Field for Molecules and Solids by Slater J. C. (1974)
10.1007/978-1-4684-1890-3_36
{'key': 'e_1_2_1_12_2', 'first-page': '377', 'volume': '13', 'author': 'Gasquez J. L.', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Quantum Chem. Symp. by Gasquez J. L. (1979)
10.1103/PhysRevB.11.113
10.1103/PhysRevB.13.1477
10.1002/qua.560230605
10.1063/1.435414
10.1139/p80-159
10.1007/BF00551408
10.1016/S0092-640X(74)80016-1
10.1063/1.445412
10.1063/1.1670415
{'key': 'e_1_2_1_22_2', 'volume-title': 'American Institute of Physics Handbook', 'author': 'Huber K. P.', 'year': '1972'} / American Institute of Physics Handbook by Huber K. P. (1972)

Dates

Type	When
Created	20 years, 7 months ago (Dec. 27, 2004, 8:47 p.m.)
Deposited	1 year, 10 months ago (Oct. 20, 2023, 4:12 p.m.)
Indexed	4 months, 3 weeks ago (March 29, 2025, 10:55 p.m.)
Issued	40 years, 3 months ago (May 1, 1985)
Published	40 years, 3 months ago (May 1, 1985)
Published Online	20 years, 10 months ago (Oct. 19, 2004)
Published Print	40 years, 3 months ago (May 1, 1985)

Funders 0

None

BibTeX

@article{Becke_1985, title={Local exchange‐correlation approximations and first‐row molecular dissociation energies}, volume={27}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.560270507}, DOI={10.1002/qua.560270507}, number={5}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Becke, A. D.}, year={1985}, month=may, pages={585–594} }

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