Related Experiment Video
Updated: Jun 3, 2026

Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
Structure and IR spectra of microhydrated Cl2 with an excess electron: experiment versus theory
A K Pathak1, T Mukherjee, D K Maity
1Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai, India. akpathak@barc.gov.in
Abstract:
A working methodology to generate theoretical IR spectra following ab initio electronic structure methods is reported. Theoretical IR spectra of Cl(2)(•-)·nH(2)O clusters (n = 1-5) are generated as a case study. Excellent agreement between the calculated and the reported experimental IR spectra based on size-selected spectroscopy is observed. It is shown that uniform scaling of calculated harmonic frequencies of these hydrated clusters fail to produce accurate IR spectra. Two different scaling factors in two different regions of O-H stretching of solvent water molecules are needed to account for the anharmonic contribution. This observation is also true for Br(2)(•-)·nH(2)O and I(2)(•-)·nH(2)O systems.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
07:49Characterizing Lewis Pairs Using Titration Coupled with In Situ Infrared Spectroscopy
Published on: February 20, 2020
Related Concept Videos
Mass Spectrometry: Alkyl Halide Fragmentation
Predicting Molecular Geometry
Atomic Mass
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Formal Charges
Hybridization of Atomic Orbitals I