Path integral Monte Carlo study of CO2 solvation in 4He clusters
Related Experiment Video
Updated: Jul 4, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Zheng Li1, Lecheng Wang, Hong Ran
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
Abstract:
We present a finite temperature quantum mechanical study of the dynamical and structural properties of small (4)He(N)-CO(2) clusters (N< or =17) using a path integral Monte Carlo (PIMC) method. The simulations were based on a He-CO(2) interaction potential with explicit dependence on the asymmetric stretch of the CO(2) molecule obtained at the CCSD(T) level. The shift of the CO(2) antisymmetric stretching (nu(3)) band origin and effective rotational constant were calculated as a function of the cluster size. In excellent agreement with experimental observations, the CO(2) vibrational band origin shifts and rotational constant show a turnaround near N=5, corresponding to a donut structure with the He atoms in equatorial positions of the linear dopant molecule.
Related Concept Videos
Chemical Shift: Internal References and Solvent Effects
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
Molecular Comparison of Gases, Liquids, and Solids
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Chemical and Solubility Equilibria
Intermolecular Forces in Solutions
When the strengths of the intermolecular forces of attraction between solute and solvent species in a solution are no different than those present in the separated components, the solution is formed with no accompanying energy change. Such a solution is called an ideal solution. A mixture of ideal gases (or gases such as helium and argon,...
Entropy and Solvation

