DOI: 10.1063/1.1727605. Cusp Conditions for Molecular Wavefunctions

Cusp Conditions for Molecular Wavefunctions

10.1063/1.1727605

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The conditions on the behavior of a wavefunction for a system of charged particles near the coalescence of any two of them are derived. The new features of the derivation are: (a) the fixed-nucleus approximation is not required; (b) the wavefunction is not spherically averaged; (c) the wavefunction can have a node at the singularity; and (d) the consequences of the two particles being identical are examined. In addition to the general treatment, the electron—nucleus cusp conditions for diatomic molecules are discussed in detail.

Bibliography

Pack, R. T., & Brown, W. B. (1966). Cusp Conditions for Molecular Wavefunctions. The Journal of Chemical Physics, 45(2), 556â559.

Authors 2

Russell T Pack (first)
W. Byers Brown (additional)

References 15 Referenced 461

{'key': '2024020901005796100_r1'}
10.1002/cpa.3160100201 / Commun. Pure Appl. Math. (1957)
10.1063/1.1701443 / J. Chem. Phys. (1963)
10.1103/RevModPhys.32.205 / Rev. Mod. Phys. (1960)
{'key': '2024020901005796100_r5', 'first-page': '1249', 'volume': '18a', 'year': '1963', 'journal-title': 'Z. Naturforsch.'} / Z. Naturforsch. (1963)
{'key': '2024020901005796100_r6'}
{'key': '2024020901005796100_r7'}
10.1063/1.1697255 / J. Chem. Phys. (1965)
{'key': '2024020901005796100_r9'}
{'key': '2024020901005796100_r10', 'first-page': '352', 'volume': '1', 'year': '1964', 'journal-title': 'Advan. Quantum Chem.'} / Advan. Quantum Chem. (1964)
10.1103/RevModPhys.32.194 / Rev. Mod. Phys. (1960)
10.1103/PhysRev.115.1216 / Phys. Rev. (1959)
10.1063/1.1696886 / J. Chem. Phys. (1965)
10.1063/1.1726068 / J. Chem. Phys. (1964)
10.1063/1.1734157 / J. Chem. Phys. (1963)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:42 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 8:01 p.m.)
Indexed	3 weeks, 2 days ago (Aug. 6, 2025, 8 a.m.)
Issued	59 years, 1 month ago (July 15, 1966)
Published	59 years, 1 month ago (July 15, 1966)
Published Print	59 years, 1 month ago (July 15, 1966)

Funders 0

None

BibTeX

@article{Pack_1966, title={Cusp Conditions for Molecular Wavefunctions}, volume={45}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1727605}, DOI={10.1063/1.1727605}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pack, Russell T and Brown, W. Byers}, year={1966}, month=jul, pages={556–559} }

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