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Ab initio studies of the structures and vibrational spectra of the hydrogen halide and lithium halide homo- and heterodimers and some mixed hydrogen halide/lithium halide heterodimers

Content Provider	Springer Nature Link
Author	Esterhuysen, Catharine Ford, Thomas Anthony
Copyright Year	2016
Abstract	The dimers of the hydrogen halides and the lithium halides are bound through hydrogen-bonded and lithium-bonded interactions, respectively, and there are many features that the two types of interaction have in common, as well as several fundamental differences. The mixed halide dimers HX·LiY (X, Y=F, Cl, Br) could, in principle, be bound in either of the two ways, and it is one of the aims of this paper to determine which factors are responsible for the particular mode of binding for any given combination of hydrogen halide and lithium halide. The structures, interaction energies, vibrational spectra and bonding characteristics are examined by ab initio molecular orbital theory. In addition, the partitioning of the interaction energies into their various components (electrostatic, induction, dispersion and Pauli exchange) is carried out, and the essential aspects determining the distribution of the particular components in each case are identified.
Starting Page	1
Ending Page	15
Page Count	15
File Format	PDF
ISSN	1432881X
Journal	Theoretical Chemistry Accounts
Volume Number	135
Issue Number	9
e-ISSN	14322234
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-08-17
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ab initio studies Hydrogen halide dimers Lithium halide dimers Structures Vibrational spectra Theoretical and Computational Chemistry Inorganic Chemistry Organic Chemistry Physical Chemistry Atomic/Molecular Structure and Spectra
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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