Related Experiment Video
Updated: Jul 18, 2026

Characterization of Biological Absorption Spectra Spanning the Visible to the Short-Wave Infrared
Published on: January 10, 2025
Ab initio study of spectroscopic properties of CuAr, CuAr(+) and CuAr(-)
Narayan Chandra Bera1, Indranil Bhattacharyya, Abhijit Kumar Das
1Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India.
Abstract:
The spectroscopic properties of CuAr, CuAr(+) and CuAr(-) have been studied in detail using ab initio MP2, CCSD and CCSD(T) methods. The effect of basis set on spectroscopic properties of these molecular systems has also been investigated. Among these molecules, CuAr(+) is found to be more strongly bound than CuAr and CuAr(-). The spectroscopic properties of CuAr and CuAr(-) are calculated in Lennard-Jones potential and the spectroscopic properties of CuAr(+) are calculated in Morse potential. Most of the spectroscopic constants of CuAr, CuAr(+) and all the spectroscopic constants of CuAr(-) are first reported. Our calculated bond length, harmonic frequency and dissociation energy of CuAr and CuAr(+) agree very well with the existing theoretical results.
More Related Videos
09:41Emission Spectroscopic Boundary Layer Investigation during Ablative Material Testing in Plasmatron
Published on: June 9, 2016
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
Related Concept Videos
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
Molecular Spectroscopy: Absorption and Emission
UV–Vis Spectroscopy: Molecular Electronic Transitions
Spectroscopy of Carboxylic Acid Derivatives
In the...
Atomic Absorption Spectroscopy: Overview
When irradiated by EMR of a particular wavelength, these...
IR and UV–Vis Spectroscopy of Carboxylic Acids
However, the stretching absorptions for the C=O bond vary depending on the structure of carboxylic acids. The C=O bond of the free carboxylic acids shows a higher stretching frequency, 1760 cm−1, while H-bonded carboxylic acids (dimers) exhibit stretching absorptions at a lower frequency, 1710 cm−1. The C=O bond of the...