DOI: 10.1063/1.450687. Correlated calculation of the interaction in the nitromethane dimer

Correlated calculation of the interaction in the nitromethane dimer

10.1063/1.450687

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The interaction energy of the nitromethane dimer at several separations between the monomers was calculated using fourth-order many-body perturbation theory (MBPT), with single, double, and quadruple (SDQ) excitations included. The self-consistent field (SCF) counterpoise (CP) correction, and second-order dispersion energy were also computed. A double-zeta plus polarization basis was used. The monomers were oriented so that a hydrogen atom on each monomer could form a hydrogen bond with an oxygen on the other monomer. An interaction energy of 3.57 and 5.04 kcal/mol was found at the SCF and SDQ-MBPT(4) levels of theory, respectively. The CP-corrected SCF energy added to the second-order dispersion energy gives an interaction energy of 5.62 kcal/mol.

Bibliography

Cole, S. J., Szalewicz, K., Purvis, G. D., & Bartlett, R. J. (1986). Correlated calculation of the interaction in the nitromethane dimer. The Journal of Chemical Physics, 84(12), 6833â6836.

Authors 4

Samuel J. Cole (first)
Krzysztof Szalewicz (additional)
George D. Purvis (additional)
Rodney J. Bartlett (additional)

References 32 Referenced 23

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 11:44 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 3:54 a.m.)
Issued	39 years, 2 months ago (June 15, 1986)
Published	39 years, 2 months ago (June 15, 1986)
Published Print	39 years, 2 months ago (June 15, 1986)

Funders 0

None

BibTeX

@article{Cole_1986, title={Correlated calculation of the interaction in the nitromethane dimer}, volume={84}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.450687}, DOI={10.1063/1.450687}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Cole, Samuel J. and Szalewicz, Krzysztof and Purvis, George D. and Bartlett, Rodney J.}, year={1986}, month=jun, pages={6833–6836} }

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