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Pregled bibliografske jedinice broj: 1052517

Quantum tunnelling pathways of the water pentamer


Cvitaš, Marko T.; Richardson, Jeremy O.
Quantum tunnelling pathways of the water pentamer // PCCP. Physical chemistry chemical physics, 22 (2020), 1035-1044 doi:10.1039/C9CP05561D (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1052517 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Quantum tunnelling pathways of the water pentamer

Autori
Cvitaš, Marko T. ; Richardson, Jeremy O.

Izvornik
PCCP. Physical chemistry chemical physics (1463-9076) 22 (2020); 1035-1044

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
instanton theory ; tunneling splittings ; path-integral methods ; quantum molecular dynamics ; rovibrational states

Sažetak
We apply the semiclassical instanton method to calculate all feasible tunnelling pathways in the water pentamer. Similarly to the water trimer, there are labile flip dynamics as well as a number of different bifurcation pathways coupled to flips. In contrast to the trimer, the puckering motion of the oxygen ring makes the ring-polymer instanton approach difficult to converge, a problem which is resolved by using a recently developed time-independent formalism of the method. We use the results to predict the complete ground-state tunnelling splitting pattern of 320 states, which should help in the continuing effort to assign the experimental spectrum. A comparison between the rearrangement pathways in the water trimer and pentamer sheds light on the many-body cooperative effects of hydrogen bonding which are important for a full understanding of the liquid state.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
HRZZ-IP-2014-09-7540 - Novo poglavlje u procesima prijenosa naboja u vodenim otopinama (CTPAMR) (Ljubić, Ivan, HRZZ - 2014-09) ( CroRIS)
HRZZ-IP-2016-06-1142 - Svjetlo na molekulama: istraživanje spregnute elektronske i nuklearne dinamike (LightMol) (Došlić, Nađa, HRZZ - 2016-06) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Marko Tomislav Cvitaš (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.rsc.org doi.org

Citiraj ovu publikaciju:

Cvitaš, Marko T.; Richardson, Jeremy O.
Quantum tunnelling pathways of the water pentamer // PCCP. Physical chemistry chemical physics, 22 (2020), 1035-1044 doi:10.1039/C9CP05561D (međunarodna recenzija, članak, znanstveni)
Cvitaš, M. & Richardson, J. (2020) Quantum tunnelling pathways of the water pentamer. PCCP. Physical chemistry chemical physics, 22, 1035-1044 doi:10.1039/C9CP05561D.
@article{article, author = {Cvita\v{s}, Marko T. and Richardson, Jeremy O.}, year = {2020}, pages = {1035-1044}, DOI = {10.1039/C9CP05561D}, keywords = {instanton theory, tunneling splittings, path-integral methods, quantum molecular dynamics, rovibrational states}, journal = {PCCP. Physical chemistry chemical physics}, doi = {10.1039/C9CP05561D}, volume = {22}, issn = {1463-9076}, title = {Quantum tunnelling pathways of the water pentamer}, keyword = {instanton theory, tunneling splittings, path-integral methods, quantum molecular dynamics, rovibrational states} }
@article{article, author = {Cvita\v{s}, Marko T. and Richardson, Jeremy O.}, year = {2020}, pages = {1035-1044}, DOI = {10.1039/C9CP05561D}, keywords = {instanton theory, tunneling splittings, path-integral methods, quantum molecular dynamics, rovibrational states}, journal = {PCCP. Physical chemistry chemical physics}, doi = {10.1039/C9CP05561D}, volume = {22}, issn = {1463-9076}, title = {Quantum tunnelling pathways of the water pentamer}, keyword = {instanton theory, tunneling splittings, path-integral methods, quantum molecular dynamics, rovibrational states} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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