FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3108433312> ?p ?o ?g. }

• W3108433312 endingPage "221" @default.
• W3108433312 startingPage "210" @default.
• W3108433312 abstract "We report the ground state tunneling splittings (ΔE±) of a number of axially chiral molecules using the ring-polymer instanton (RPI) method (J. Chem. Phys., 2011, 134, 054109). The list includes isotopomers of hydrogen dichalcogenides H2X2 (X = O, S, Se, Te, and Po), hydrogen thioperoxide HSOH and dichlorodisulfane S2Cl2. Ab initio electronic-structure calculations have been performed on the level of second-order Møller–Plesset perturbation (MP2) theory either with split-valance basis sets or augmented correlation-consistent basis sets on H, O, S, and Cl atoms. Energy-consistent pseudopotential and corresponding triple zeta basis sets of the Stuttgart group are used on Se, Te, and Po atoms. The results are further improved using single point calculations performed at the coupled cluster level with iterative singles and doubles and perturbative triples amplitudes. When available for comparison, our computed values of ΔE± are found to lie within the same order of magnitude as values reported in the literature, although RPI also provides predictions for H2Po2 and S2Cl2, which have not previously been directly calculated. Since RPI is a single-shot method which does not require detailed prior knowledge of the optimal tunneling path, it offers an effective way for estimating the tunneling dynamics of more complex chiral molecules, and especially those with small tunneling splittings." @default.
• W3108433312 created "2020-12-07" @default.
• W3108433312 creator A5009856050 @default.
• W3108433312 creator A5037124074 @default.
• W3108433312 creator A5066629896 @default.
• W3108433312 date "2020-12-01" @default.
• W3108433312 modified "2023-10-11" @default.
• W3108433312 title "Instanton calculations of tunneling splittings in chiral molecules" @default.
• W3108433312 cites W10243018 @default.
• W3108433312 cites W1529898477 @default.
• W3108433312 cites W1532427289 @default.
• W3108433312 cites W1656097999 @default.
• W3108433312 cites W1927859274 @default.
• W3108433312 cites W1964952753 @default.
• W3108433312 cites W1965935220 @default.
• W3108433312 cites W1967840644 @default.
• W3108433312 cites W1970244377 @default.
• W3108433312 cites W1976896001 @default.
• W3108433312 cites W1978015730 @default.
• W3108433312 cites W1979685654 @default.
• W3108433312 cites W1980378564 @default.
• W3108433312 cites W1981043162 @default.
• W3108433312 cites W1982209040 @default.
• W3108433312 cites W1984135072 @default.
• W3108433312 cites W1984986911 @default.
• W3108433312 cites W1986951446 @default.
• W3108433312 cites W1989178291 @default.
• W3108433312 cites W1989910813 @default.
• W3108433312 cites W1991686631 @default.
• W3108433312 cites W1991828094 @default.
• W3108433312 cites W1993077801 @default.
• W3108433312 cites W1994422186 @default.
• W3108433312 cites W1999055823 @default.
• W3108433312 cites W1999457782 @default.
• W3108433312 cites W1999738371 @default.
• W3108433312 cites W2001423981 @default.
• W3108433312 cites W2005416096 @default.
• W3108433312 cites W2005463253 @default.
• W3108433312 cites W2007446150 @default.
• W3108433312 cites W2010840451 @default.
• W3108433312 cites W2016263510 @default.
• W3108433312 cites W2019012502 @default.
• W3108433312 cites W2024999926 @default.
• W3108433312 cites W2026809707 @default.
• W3108433312 cites W2029449989 @default.
• W3108433312 cites W2033118218 @default.
• W3108433312 cites W2037197533 @default.
• W3108433312 cites W2041054728 @default.
• W3108433312 cites W2042638453 @default.
• W3108433312 cites W2042699329 @default.
• W3108433312 cites W2043327592 @default.
• W3108433312 cites W2044940178 @default.
• W3108433312 cites W2044981109 @default.
• W3108433312 cites W2046556634 @default.
• W3108433312 cites W2047055568 @default.
• W3108433312 cites W2051434435 @default.
• W3108433312 cites W2051669046 @default.
• W3108433312 cites W2052295668 @default.
• W3108433312 cites W2053727558 @default.
• W3108433312 cites W2057480845 @default.
• W3108433312 cites W2058162036 @default.
• W3108433312 cites W2058746072 @default.
• W3108433312 cites W2059605663 @default.
• W3108433312 cites W2061952504 @default.
• W3108433312 cites W2062991523 @default.
• W3108433312 cites W2063262828 @default.
• W3108433312 cites W2063372404 @default.
• W3108433312 cites W2065894786 @default.
• W3108433312 cites W2066063265 @default.
• W3108433312 cites W2068375345 @default.
• W3108433312 cites W2068524453 @default.
• W3108433312 cites W2068741238 @default.
• W3108433312 cites W2069395328 @default.
• W3108433312 cites W2071980802 @default.
• W3108433312 cites W2072774388 @default.
• W3108433312 cites W2075141102 @default.
• W3108433312 cites W2076066188 @default.
• W3108433312 cites W2078613675 @default.
• W3108433312 cites W2079600051 @default.
• W3108433312 cites W2082343434 @default.
• W3108433312 cites W2085331910 @default.
• W3108433312 cites W2088096649 @default.
• W3108433312 cites W2089248499 @default.
• W3108433312 cites W2089385723 @default.
• W3108433312 cites W2094875896 @default.
• W3108433312 cites W2099770169 @default.
• W3108433312 cites W2106021839 @default.
• W3108433312 cites W2115062070 @default.
• W3108433312 cites W2118312292 @default.
• W3108433312 cites W2136654516 @default.
• W3108433312 cites W2144870776 @default.
• W3108433312 cites W2149380044 @default.
• W3108433312 cites W2157958456 @default.
• W3108433312 cites W2166168000 @default.
• W3108433312 cites W2233352133 @default.
• W3108433312 cites W2299657357 @default.
• W3108433312 cites W2302648258 @default.
• W3108433312 cites W2313607782 @default.

• next