Matches in SemOpenAlex for { <https://semopenalex.org/work/W2029449989> ?p ?o ?g. }
- W2029449989 endingPage "2679" @default.
- W2029449989 startingPage "2672" @default.
- W2029449989 abstract "We present transfer rates for the concerted hydrogen exchange in cyclic water clusters (H2O)n (n=3,4) based on ab initio hypersurfaces. The studied hydrogen exchange involves bond breaking and forming and is in contrast to flipping motions of “free” hydrogen atoms in a “chemical” reaction. The rates are calculated for gas-phase systems using canonical, variational transition state theory. Multidimensional tunneling corrections are included assuming both a small and a large reaction path curvature. Hybrid density functional theory [B3LYP/6-31+G(d)] was used to evaluate the potential energy hypersurface with interpolated corrections of second order perturbation theory [MP2/6-311++G(3pd,3df)] at the three stationary points for both systems. Large curvature tunneling corrections are included in dual-level direct ab initio dynamics for the cyclic tri- and tetramer of water. The ridge of the reaction swath serves as an estimate for the tunneling probability of various straight-line corner cutting paths. Our results suggest that the investigated species interconvert on a time scale of seconds. The ground-state tunneling splitting is proportional to the square root of the transition probability at the energy of the minima, which is available from the calculation of tunneling corrections. The associated tunneling splittings are estimated to be between 10−4 and 10−5 cm−1, which is close to the experimental resolution limit." @default.
- W2029449989 created "2016-06-24" @default.
- W2029449989 creator A5025375284 @default.
- W2029449989 creator A5028405436 @default.
- W2029449989 creator A5067967838 @default.
- W2029449989 date "1998-08-15" @default.
- W2029449989 modified "2023-09-27" @default.
- W2029449989 title "Predictions of rate constants and estimates for tunneling splittings of concerted proton transfer in small cyclic water clusters" @default.
- W2029449989 cites W1966615074 @default.
- W2029449989 cites W1970096506 @default.
- W2029449989 cites W1970638471 @default.
- W2029449989 cites W1971028212 @default.
- W2029449989 cites W1975071381 @default.
- W2029449989 cites W1975774521 @default.
- W2029449989 cites W1976194726 @default.
- W2029449989 cites W1978015730 @default.
- W2029449989 cites W1979981974 @default.
- W2029449989 cites W1982439410 @default.
- W2029449989 cites W1984675133 @default.
- W2029449989 cites W1989371516 @default.
- W2029449989 cites W1990883786 @default.
- W2029449989 cites W1991588548 @default.
- W2029449989 cites W1993149608 @default.
- W2029449989 cites W1996649201 @default.
- W2029449989 cites W1996899409 @default.
- W2029449989 cites W1997565313 @default.
- W2029449989 cites W1998206772 @default.
- W2029449989 cites W1999738371 @default.
- W2029449989 cites W2002531897 @default.
- W2029449989 cites W2002770933 @default.
- W2029449989 cites W2005268777 @default.
- W2029449989 cites W2005705314 @default.
- W2029449989 cites W2011426565 @default.
- W2029449989 cites W2011823919 @default.
- W2029449989 cites W2014767176 @default.
- W2029449989 cites W2015924726 @default.
- W2029449989 cites W2016476151 @default.
- W2029449989 cites W2020124883 @default.
- W2029449989 cites W2024883558 @default.
- W2029449989 cites W2025396755 @default.
- W2029449989 cites W2029729798 @default.
- W2029449989 cites W2030982053 @default.
- W2029449989 cites W2031821825 @default.
- W2029449989 cites W2033472134 @default.
- W2029449989 cites W2034059321 @default.
- W2029449989 cites W2034797023 @default.
- W2029449989 cites W2036278441 @default.
- W2029449989 cites W2036618001 @default.
- W2029449989 cites W2042699329 @default.
- W2029449989 cites W2043232900 @default.
- W2029449989 cites W2043707669 @default.
- W2029449989 cites W2044940020 @default.
- W2029449989 cites W2046722812 @default.
- W2029449989 cites W2047764434 @default.
- W2029449989 cites W2048370614 @default.
- W2029449989 cites W2049262655 @default.
- W2029449989 cites W2049507583 @default.
- W2029449989 cites W2050247865 @default.
- W2029449989 cites W2052147085 @default.
- W2029449989 cites W2054230964 @default.
- W2029449989 cites W2057119195 @default.
- W2029449989 cites W2057274590 @default.
- W2029449989 cites W2059605663 @default.
- W2029449989 cites W2061193993 @default.
- W2029449989 cites W2063566517 @default.
- W2029449989 cites W2065250877 @default.
- W2029449989 cites W2066083439 @default.
- W2029449989 cites W2067557952 @default.
- W2029449989 cites W2068748035 @default.
- W2029449989 cites W2072482990 @default.
- W2029449989 cites W2072774388 @default.
- W2029449989 cites W2073974904 @default.
- W2029449989 cites W2079458939 @default.
- W2029449989 cites W2080103158 @default.
- W2029449989 cites W2081664598 @default.
- W2029449989 cites W2083475586 @default.
- W2029449989 cites W2085132470 @default.
- W2029449989 cites W2086765210 @default.
- W2029449989 cites W2090544579 @default.
- W2029449989 cites W2091372082 @default.
- W2029449989 cites W2091769550 @default.
- W2029449989 cites W2143981217 @default.
- W2029449989 cites W2171108080 @default.
- W2029449989 cites W2951429737 @default.
- W2029449989 cites W4247315118 @default.
- W2029449989 cites W4248395627 @default.
- W2029449989 doi "https://doi.org/10.1063/1.476866" @default.
- W2029449989 hasPublicationYear "1998" @default.
- W2029449989 type Work @default.
- W2029449989 sameAs 2029449989 @default.
- W2029449989 citedByCount "57" @default.
- W2029449989 countsByYear W20294499892012 @default.
- W2029449989 countsByYear W20294499892014 @default.
- W2029449989 countsByYear W20294499892015 @default.
- W2029449989 countsByYear W20294499892016 @default.
- W2029449989 countsByYear W20294499892017 @default.
- W2029449989 countsByYear W20294499892018 @default.
- W2029449989 countsByYear W20294499892020 @default.