DOI: 10.1002/qua.560220118. Computations of intermolecular interactions: Expansion of a charge‐transfer energy contribution in the framework of an additive procedure. Applications to hydrogen‐bonded systems

Computations of intermolecular interactions: Expansion of a charge‐transfer energy contribution in the framework of an additive procedure. Applications to hydrogen‐bonded systems

10.1002/qua.560220118

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractA procedure is given to derive an explicit charge‐transfer contribution from the Murrell–Randic–Williams formula, and to implement it in the framework of an additive procedure for the computation of intermolecular interaction energies, as a sum of electrostatic, repulsion, polarization, dispersion, and charge‐transfer terms. Comparisons are performed between the radial and angular dependence of this term in model hydrogen‐bonded systems, and that of the charge‐transfer term resulting from SCF supermolecule computations. The evolution of the derived term can be matched very satisfactorily to that of an SCF counterpart when the counterpoise correction is taken into account. The underlying features governing the radial and angular evolution of the counterpoise and charge transfer terms are underlined.

Bibliography

Gresh, N., Claverie, P., & Pullman, A. (1982). Computations of intermolecular interactions: Expansion of a chargeâtransfer energy contribution in the framework of an additive procedure. Applications to hydrogenâbonded systems. International Journal of Quantum Chemistry, 22(1), 199â215. Portico.

Authors 3

N. Gresh (first)
P. Claverie (additional)
A. Pullman (additional)

References 40 Referenced 36

{'key': 'e_1_2_1_2_2', 'first-page': '69', 'volume-title': 'Intermolecular Interactions: From Diatomics to Biopolymers', 'author': 'Claverie P.', 'year': '1978'} / Intermolecular Interactions: From Diatomics to Biopolymers by Claverie P. (1978)
{'key': 'e_1_2_1_3_2', 'first-page': '59', 'volume': '9', 'author': 'Pullman A.', 'year': '1976', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. by Pullman A. (1976)
{'key': 'e_1_2_1_4_2', 'first-page': '243', 'volume': '13', 'author': 'Gresh N.', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. by Gresh N. (1979)
M.Dreyfus Thèse de 3ème Cycle (Paris 1970).
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F. B.van Duijneveldt These (Utrecht 1969).
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Dates

Type	When
Created	20 years, 8 months ago (Dec. 23, 2004, 3:53 p.m.)
Deposited	1 year, 10 months ago (Oct. 19, 2023, 11:05 a.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 1:52 p.m.)
Issued	43 years, 1 month ago (July 1, 1982)
Published	43 years, 1 month ago (July 1, 1982)
Published Online	20 years, 10 months ago (Oct. 19, 2004)
Published Print	43 years, 1 month ago (July 1, 1982)

Funders 0

None

BibTeX

@article{Gresh_1982, title={Computations of intermolecular interactions: Expansion of a charge‐transfer energy contribution in the framework of an additive procedure. Applications to hydrogen‐bonded systems}, volume={22}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.560220118}, DOI={10.1002/qua.560220118}, number={1}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Gresh, N. and Claverie, P. and Pullman, A.}, year={1982}, month=jul, pages={199–215} }

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