Ab initio studies of methyllithium clusters

L. Herzig, J. M. Howell, A. M. Sapse, Eric L Singman, G. Snyder

Research output: Contribution to journalArticle

Abstract

Ab initio self-consistent field calculations with STO-3, 4-31, and 6-31G basis sets are performed on methyllithium monomer dimer, trimer, and pentamer. The calculations provide data on binding energies and optimum geometries of various structures as well as indicate the formation of a lithium bond (between tetramers) similar to hydrogen bonds. Several tetrameric structures were investigated including one of D2d symmetry (resembling the ethyllithium tetramer) which is of possible importance in lithium exchange reactions.

Original languageEnglish (US)
Pages (from-to)429-433
Number of pages5
JournalThe Journal of Chemical Physics
Volume77
Issue number1
StatePublished - 1982
Externally publishedYes

Fingerprint

Lithium
lithium
trimers
Binding energy
Dimers
self consistent fields
Hydrogen bonds
monomers
Monomers
binding energy
dimers
hydrogen bonds
Geometry
symmetry
geometry
methyllithium

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Herzig, L., Howell, J. M., Sapse, A. M., Singman, E. L., & Snyder, G. (1982). Ab initio studies of methyllithium clusters. The Journal of Chemical Physics, 77(1), 429-433.

Ab initio studies of methyllithium clusters. / Herzig, L.; Howell, J. M.; Sapse, A. M.; Singman, Eric L; Snyder, G.

In: The Journal of Chemical Physics, Vol. 77, No. 1, 1982, p. 429-433.

Research output: Contribution to journalArticle

Herzig, L, Howell, JM, Sapse, AM, Singman, EL & Snyder, G 1982, 'Ab initio studies of methyllithium clusters', The Journal of Chemical Physics, vol. 77, no. 1, pp. 429-433.
Herzig L, Howell JM, Sapse AM, Singman EL, Snyder G. Ab initio studies of methyllithium clusters. The Journal of Chemical Physics. 1982;77(1):429-433.
Herzig, L. ; Howell, J. M. ; Sapse, A. M. ; Singman, Eric L ; Snyder, G. / Ab initio studies of methyllithium clusters. In: The Journal of Chemical Physics. 1982 ; Vol. 77, No. 1. pp. 429-433.
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