Quantum tunnelling pathways of the water pentamer

Autor: Jeremy O. Richardson, Marko T. Cvitaš

Publikováno v: Physical Chemistry Chemical Physics. 22:1035-1044

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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97451e0540dccaddf85009820898276c
https://doi.org/10.1039/c9cp05561d

Quantum Dynamics in Water Clusters

Autor: Jeremy O. Richardson, Marko T. Cvitaš

Publikováno v: Molecular Spectroscopy and Quantum Dynamics

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 this method and pres

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4bdd22dd9750b56c0e491d693a33797
https://doi.org/10.1016/b978-0-12-817234-6.00014-3

Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane

Autor: Ivan Ljubić, Igor Novak, Cesare Grazioli, Marcello Coreno, Saša Kazazić, Marko T. Cvitaš

Publikováno v: PCCP. Physical chemistry chemical physics
22 (2020): 25396–25407. doi:10.1039/d0cp04822d
info:cnr-pdr/source/autori:Ljubi?, Ivan; Cvita?, Marko T.; Grazioli, Cesare; Coreno, Marcello; Kazazi?, Sa?a; Novak, Igor/titolo:Vibrationally resolved valence and core photoionization and photoexcitation spectra of an electron-deficient trivalent boron compound: the case of catecholborane/doi:10.1039%2Fd0cp04822d/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2020/pagina_da:25396/pagina_a:25407/intervallo_pagine:25396–25407/volume:22

Compounds containing trivalent boron (TB) as the electron-deficient site(s) find numerous practical uses ranging from Lewis bases in organic synthesis to high-tech industry, with a number of novel applications anticipated. We present an experimental

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e2bba5431396153807da37af647f9b08
https://www.bib.irb.hr/1091121

Rotation-tunneling spectrum of the water dimer from instanton theory

Autor: Christophe L. Vaillant, Marko T. Cvitaš

Publikováno v: Physical chemistry chemical physics : PCCP. 20(42)

We present an extension to the ring polymer instanton (RPI) method that includes overall rotations in the tunneling pathways, allowing a calculation of the full rotation-tunneling spectrum of the water dimer. Our method gives a qualitative descriptio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0fdbe7e38818f9f1ed5b53f5e6d0f89
https://pubmed.ncbi.nlm.nih.gov/30328431

Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde

Autor: Stuart C. Althorpe, Marko T. Cvitaš

Publikováno v: Journal of chemical theory and computation. 12(2)

The recently developed ring-polymer instanton (RPI) method [J. Chem. Phys. 2011, 134, 054109] is an efficient technique for calculating approximate tunneling splittings in high- dimensional molecular systems. The key step is locating the instanton tu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::421912bdb1ea70efea999ffc523f106a
https://pubmed.ncbi.nlm.nih.gov/26756608