Pregled bibliografske jedinice broj: 1085039
Quantum dynamics in water clusters
Quantum dynamics in water clusters // Molecular spectroscopy and quantum dynamics / Marquardt, Roberto ; Quack, Martin (ur.).
St. Louis (MO): Elsevier, 2020. str. 301-326 doi:10.1016/B978-0-12-817234-6.00014-3
CROSBI ID: 1085039 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Quantum dynamics in water clusters
Autori
Cvitaš, Marko Tomislav ; Richardson, Jeremy O.
Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, pregledni
Knjiga
Molecular spectroscopy and quantum dynamics
Urednik/ci
Marquardt, Roberto ; Quack, Martin
Izdavač
Elsevier
Grad
St. Louis (MO)
Godina
2020
Raspon stranica
301-326
ISBN
978-0-12-817234-6
Ključne riječi
water clusters ; instantons ; tunnelling ; vibrational spectroscopy ; quantum dynamics
Sažetak
The ring-polymer instanton method is used to calculate tunneling pathways and hence tunneling splitting patterns of the water dimer, trimer, pentamer, and hexamer prism. We discuss recent developments to improve the efficiency of thismethod and present results utilizing the MB-pol potential-energy surface. We explain how the symmetry analysis can be performed in an automatic manner in order to obtain the splitting pattern and to assign the levels.
Izvorni jezik
Engleski
Znanstvena područja
Fizika, Kemija
