Noncovalently bound molecular complexes beyond diatom–diatom systems: full-dimensional, fully coupled quantum calculations of rovibrational states

Autor: Peter M. Felker, Zlatko Bačić

Publikováno v: Physical Chemistry Chemical Physics. 24:24655-24676

The methodological advances made in recent years have significantly extended the range and dimensionality of noncovalently bound, hydrogen-bonded and van der Waals, molecular complexes for which full-dimensional and fully coupled quantum calculations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75aa63d65a8a3f65be5adac3999382a5
https://doi.org/10.1039/d2cp04005k

DCl–H2O, HCl–D2O, and DCl–D2O Dimers: Inter- and Intramolecular Vibrational States and Frequency Shifts from Fully Coupled Quantum Calculations on a Full-Dimensional Neural Network Potential Energy Surface

Autor: Jun Li, Yang Liu, Peter M. Felker, Zlatko Bačić

Publikováno v: The Journal of Physical Chemistry A. 125:6437-6449

We report full-dimensional and fully coupled quantum calculations of the inter- and intramolecular vibrational states of three isotopologues of the hydrogen chloride-water dimer: DCl-H2O (DH), HCl-D2O (HD), and DCl-D2O (DD). The present study extends

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::164eb6859884ae21816b448ffec95ebe
https://doi.org/10.1021/acs.jpca.1c04662

Light molecules inside the nanocavities of fullerenes and clathrate hydrates: inelastic neutron scattering spectra and the unexpected selection rule from rigorous quantum simulations

Autor: Minzhong Xu, Zlatko Bačić, Peter M. Felker

Publikováno v: International Reviews in Physical Chemistry
International Reviews in Physical Chemistry, Taylor & Francis, 2020, 39 (4), pp.425-463. ⟨10.1080/0144235X.2020.1794097⟩

The translation-rotation (TR) dynamics and spectroscopy of light molecules, e.g. H 2 , HD, HF, and H 2 O, inside nanoscale cavities such as those of fullerenes and in clathrate hydrates, is dominat...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ffb96c46978f5b4f6a05f30e0ae345e8
https://doi.org/10.1080/0144235x.2020.1794097

Intermolecular rovibrational states of the H

Autor: Peter M, Felker, Zlatko, Bačić

Publikováno v: The Journal of chemical physics. 156(6)

We present quantum five-dimensional bound-state calculations of the fully coupled intermolecular rovibrational states of H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::1671c90f1e184d1553b31069b66d68a5
https://pubmed.ncbi.nlm.nih.gov/35168331

Intermolecular vibrational states of HF trimer from rigorous nine-dimensional quantum calculations: Strong coupling between intermolecular bending and stretching vibrations and the importance of the three-body interactions

Autor: Peter M. Felker, Zlatko Bačić

Publikováno v: The Journal of Chemical Physics. 157:194103

We present the computational methodology that allows rigorous and efficient nine-dimensional (9D) quantum calculations of the intermolecular vibrational states of noncovalently bound trimers of diatomic molecules, with the monomers treated as rigid.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6872972bfc5110d9b44fdd0d445293d5
https://doi.org/10.1063/5.0128550