2024-03-28T10:28:35Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/2080152020-12-10T16:08:53Zcom_10261_14181com_10261_4col_10261_14182
DIGITAL.CSIC
author
Valdés, Álvaro
author
Prosmiti, Rita
funder
CSIC - Instituto de Física Fundamental (IFF)
funder
Ministerio de Ciencia, Innovación y Universidades (España)
funder
European Commission
funder
Universidad Nacional de Colombia
2020-04-17T09:09:11Z
2020-04-17T09:09:11Z
2019-05-30
Journal of Computational Chemistry 40, 2200–2206 (2019)
http://hdl.handle.net/10261/208015
10.1002/jcc.25870
http://dx.doi.org/10.13039/501100002753http://dx.doi.org/10.13039/501100000780
We present 15-dimensional quantum multiconfiguration time-dependent Hartree calculations of the vibrational levels of the HeI van der Waals (vdW) complex employing an ab initio-based potential energy surface (PES). The energies and spatial features of such bound structures are analyzed, providing predictions on the structures and relative stabilities of its three lowest isomers. We found that the most stable isomer corresponds to all five He atoms encircling the I molecule, indicating that in this case the anharmonic quantum effects do not stabilize the isomers involving a He atom in a linear configuration as reported previously for the smaller HeI systems. Such finding provides information on the overall structuring of the finite-size-solvent systems, highlighting the intriguing interplay between weak intermolecular interactions and quantum effects. © 2019 Wiley Periodicals, Inc.
openAccess
Eakly bounded doped systems
Nuclear quantum treatments
Microsolvation effects
Helium nanodroplets
Quantum effects on the stability of the He5I2 van der Waals conformers
artículo
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URL
https://digital.csic.es/bitstream/10261/208015/4/He5I2-JCC-2.pdf
File
MD5
6b89f87798717e36f59ab248dc83efee
12820648
application/pdf
He5I2-JCC-2.pdf