DOI: 10.1063/1.444057. A study of short-range repulsions

10.1063/1.444057

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A first-order SCF theory is proposed to treat nonbonded interactions of atoms (subsystems) in arbitrary states in order to investigate intermolecular atom–atom repulsions between closed-shell molecules. Applications to 12 homonuclear and 15 heteronuclear pairs of atoms are reported. The repulsions so obtained can always be represented by exponentials V(R) = C exp(−η R). These results are used to establish the systematic dependence of C and η on ε (the highest orbital energy), and to test the validity of combination rules, of which an ’’energy dependent hard core type’’ rule [Eq.(32)] shows the best performance. Ideas emerging from these investigations are then applied to discuss van der Waals radii and to develop a simplified treatment of repulsive parts of intermolecular interactions. A new and generally applicable approach allows for an approximate calculation of repulsive contributions which lead for (N2)2 to errors corresponding to a shift of ≲0.1a0 in the corresponding curves.

Bibliography

BÃ¶hm, H.-J., & Ahlrichs, R. (1982). A study of short-range repulsions. The Journal of Chemical Physics, 77(4), 2028â2034.

Authors 2

Hans-Joachim Böhm (first)
Reinhart Ahlrichs (additional)

References 22 Referenced 152

{'key': '2024020922381795900_r1'}
10.1021/ja00447a007 / J. Am. Chem. Soc. (1977)
{'key': '2024020922381795900_r3'}
10.1016/0301-0104(77)85124-0 / Chem. Phys. (1977)
10.1002/jcc.540020312 / J. Comput. Chem. (1981)
10.1080/00268977500101841 / Mol. Phys. (1975)
{'key': '2024020922381795900_r7'}
{'key': '2024020922381795900_r8'}
10.1063/1.438989 / J. Chem. Phys. (1980)
{'key': '2024020922381795900_r9a'}
10.1103/RevModPhys.32.179 / Rev. Mod. Phys. (1960)
10.1016/S0065-3276(08)60339-1 / Adv. Quantum Chem. (1970)
10.1063/1.1674398 / J. Chem. Phys. (1970)
{'key': '2024020922381795900_r13', 'first-page': '391', 'volume': '25', 'year': '1971', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1971)
10.1103/PhysRev.180.45 / Phys. Rev. (1969)
10.1103/PhysRevA.23.2106 / Phys. Rev. A (1981)
10.1103/PhysRevA.5.1708 / Phys. Rev. A (1972)
10.1063/1.441004 / J. Chem. Phys. (1981)
10.1021/j100785a001 / J. Phys. Chem. (1964)
{'key': '2024020922381795900_r18'}
10.1063/1.439067 / J. Chem. Phys. (1980)
{'key': '2024020922381795900_r20'}

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 11:32 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 7:15 p.m.)
Indexed	2 months, 4 weeks ago (May 27, 2025, 4:29 a.m.)
Issued	43 years ago (Aug. 15, 1982)
Published	43 years ago (Aug. 15, 1982)
Published Print	43 years ago (Aug. 15, 1982)

Funders 0

None

BibTeX

@article{B_hm_1982, title={A study of short-range repulsions}, volume={77}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.444057}, DOI={10.1063/1.444057}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Böhm, Hans-Joachim and Ahlrichs, Reinhart}, year={1982}, month=aug, pages={2028–2034} }

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