English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

A full-dimensional \emph{ab initio} potential energy surface of spectroscopicquality is developed for the van-der-Waals complex of a methane molecule and anargon atom. Variational vibrational states are computed on this surfaceincluding all twelve (12) vibrational degrees of freedom of the methane-argoncomplex using the GENIUSH computer program and the Smolyak sparse grid method.The full-dimensional computations make it possible to study fine details of theinteraction and distortion effects and to make a direct assessment of thereduced-dimensionality models often used in the quantum dynamics study ofweakly-bound complexes. A 12-dimensional (12D) vibrational computationincluding only a single harmonic oscillator basis function (9D) to describe themethane fragment (for which we use the ground-state effective structure as thereference structure) has a 0.40 cm$^{-1}$ root-mean-square error (rms) withrespect to the converged 12D bound-state excitation energies, which is lessthan half of the rms of the 3D model set up with the $\langle r \rangle_0$methane structure. Allowing 10 basis functions for the methane fragment, therms of the bound state vibrational energies is reduced to 0.07 cm$^{-1}$, whichis much better than the 3D models. The full-dimensional potential energysurface correctly describes the dissociation of the system, which together withfurther development of the variational (ro)vibrational methodology opens theroute for the study of the role of dispersion forces on the excited methanevibrations and the energy transfer from the intra- to the intermolecularvibrational modes.

Exact quantum dynamics background of dispersion interactions: case study for CH$_4\cdot$Ar in full (12) dimensions