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A computational study of the LiH dimer

✍ Scribed by Sean A. C. McDowell

Publisher
John Wiley and Sons
Year
2003
Tongue
English
Weight
86 KB
Volume
24
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A theoretical study of the properties of the linear LiH dimer was undertaken. In this dimer, an unusual type of hydrogen bonding (termed “inverse” hydrogen bonding by some authors), which involves the hydrogen bonded molecule acting as an electron donor (rather than as a proton donor), is exhibited. The optimized geometry, dipole moment, interaction energy, atomic charges, harmonic vibrational frequencies, and frequency shifts for the dimer are computed at the SCF, MP2, and QCISD levels of theory using mainly a 6‐31++G(d,p) basis set. We also examined the relative stability of the mono‐deuterated isotopomers of linear (LiH)~2~, i.e., LiH … LiD and LiD … LiH. Analysis of the normal vibrational modes, changes in the partial atomic charges, and changes in the vibrational frequencies of LiH on complexation were used to gain insight into the bonding and properties of the linear LiH dimer and its isotopomers. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1201–1207, 2003

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