Pregled bibliografske jedinice broj: 1052517
Quantum tunnelling pathways of the water pentamer
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:
Marko Tomislav Cvitaš
(autor)
Citiraj ovu publikaciju:
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