Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

A computational study of the LiH dimer.

Sean A C McDowell1

  • 1Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill Campus, P.O. Box 64, Bridgetown, Barbados. s.mcdowell@uwichill.edu.bb

Journal of Computational Chemistry
|June 24, 2003
PubMed
Summary

This study explores the unique inverse hydrogen bonding in linear lithium hydride (LiH) dimers. Calculations reveal insights into bonding, stability, and vibrational properties of LiH dimers and their deuterated forms.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Wolfium Bonds with π Systems as Electron Donors.

Chemphyschem : a European journal of chemical physics and physical chemistry·2025
Same author

Comparative Computational Study of Frequency Shifts and Infrared Intensity Changes in Model Binary Complexes with Red- and Blue-Shifting Hydrogen Bonds.

Molecules (Basel, Switzerland)·2025
Same author

Triel Bonds between BH<sub>3</sub>/C<sub>5</sub>H<sub>4</sub>BX and M(MDA)<sub>2</sub> (X = H, CN, F, CH<sub>3</sub>, NH<sub>2</sub>; M = Ni, Pd, Pt, MDA = Enolated Malondialdehyde) and Group 10 Transition Metal Electron Donors.

Molecules (Basel, Switzerland)·2024
Same author

The Tetrel Bonds of Hypervalent Halogen Compounds.

Molecules (Basel, Switzerland)·2023
Same author

Triel Bonds with Au Atoms as Electron Donors.

Chemphyschem : a European journal of chemical physics and physical chemistry·2022
Same author

Reliable Comparison of Pnicogen, Chalcogen, and Halogen Bonds in Complexes of 6-OXF<sub>2</sub>-Fulvene (X = As, Sb, Se, Te, Be, I) With Three Electron Donors.

Frontiers in chemistry·2021

Area of Science:

  • Theoretical Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • The linear lithium hydride (LiH) dimer exhibits unusual inverse hydrogen bonding.
  • In this interaction, the hydrogen-bonded molecule acts as an electron donor, not a proton donor.

Purpose of the Study:

  • To theoretically investigate the properties of the linear LiH dimer.
  • To analyze the bonding characteristics and relative stability of LiH dimer isotopomers.

Main Methods:

  • Utilized Self-Consistent Field (SCF), Møller-Plesset perturbation theory (MP2), and Quadratic Configuration Interaction with Singles and Doubles (QCISD) levels of theory.
  • Employed the 6-31++G(d,p) basis set for computations.
  • Examined mono-deuterated isotopomers (Li-H...Li-D and Li-D...Li-H).

Related Experiment Videos

Main Results:

  • Computed optimized geometry, dipole moment, interaction energy, atomic charges, and harmonic vibrational frequencies.
  • Observed frequency shifts upon complexation, providing insights into bonding.
  • Determined the relative stability of deuterated LiH dimer isotopomers.

Conclusions:

  • The study provides a comprehensive theoretical understanding of inverse hydrogen bonding in LiH dimers.
  • Vibrational mode analysis and charge distribution confirm the nature of bonding.
  • Results offer valuable data for understanding hydrogen bonding in related systems.