DOI: 10.1063/1.1669498. Quantum Mechanics of the H2–H2 Interaction. V. The Importance of Intermolecular Charge-Transfer States

Quantum Mechanics of the H2–H2 Interaction. V. The Importance of Intermolecular Charge-Transfer States

10.1063/1.1669498

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In a preceding paper a one-configuration wavefunction of strong orthogonal group functions was found to give a rather poor description of the orientation dependence of short-range intermolecular forces in H2–H2. As an alternative to the necessity of relaxing the strong orthogonality condition, it is suggested that the introduction of a small amount of the charge-transfer state H2−–H2+ describing one-electron transfer between the two molecules should improve the interaction energy and its change with the relative molecular orientation. Ab initio calculations in a region of intermolecular separations ranging from two to four times the internuclear equilibrium distance of an isolated H2 molecule show that less than 1% of such a charge-transfer state gives interaction energies which are in substantial agreement with those obtained with a complete configurational interaction.

Bibliography

Magnasco, V., & Musso, G. F. (1968). Quantum Mechanics of the H2âH2 Interaction. V. The Importance of Intermolecular Charge-Transfer States. The Journal of Chemical Physics, 48(6), 2657â2662.

Authors 2

V. Magnasco (first)
G. F. Musso (additional)

References 23 Referenced 17

10.1063/1.1840479 / J. Chem. Phys. (1967)
10.1063/1.1712156 / J. Chem. Phys. (1967)
10.1063/1.1701674 / J. Chem. Phys. (1967)
10.1063/1.1701675 / J. Chem. Phys. (1967)
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{'key': '2024020903330659400_r7', 'first-page': '242', 'volume': 'A253', 'year': '1959', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1959)
10.1063/1.1748164 / J. Chem. Phys. (1951)
10.1103/RevModPhys.25.199 / Rev. Mod. Phys. (1953)
{'key': '2024020903330659400_r9', 'first-page': '63', 'volume': 'A223', 'year': '1954', 'journal-title': 'Proc. Roy. Soc. (London)'} / Proc. Roy. Soc. (London) (1954)
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{'key': '2024020903330659400_r15'}
10.1063/1.1747632 / J. Chem. Phys. (1950)
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{'key': '2024020903330659400_r19'}
10.1103/RevModPhys.32.335 / Rev. Mod. Phys. (1960)
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{'key': '2024020903330659400_r23'}
{'key': '2024020903330659400_r24'}

Dates

Type	When
Created	21 years, 7 months ago (Feb. 4, 2004, 4:33 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 10:36 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 5:08 p.m.)
Issued	57 years, 5 months ago (March 15, 1968)
Published	57 years, 5 months ago (March 15, 1968)
Published Print	57 years, 5 months ago (March 15, 1968)

Funders 0

None

BibTeX

@article{Magnasco_1968, title={Quantum Mechanics of the H2–H2 Interaction. V. The Importance of Intermolecular Charge-Transfer States}, volume={48}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1669498}, DOI={10.1063/1.1669498}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Magnasco, V. and Musso, G. F.}, year={1968}, month=mar, pages={2657–2662} }

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