FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1670976524> ?p ?o ?g. }

• W1670976524 endingPage "5495" @default.
• W1670976524 startingPage "5484" @default.
• W1670976524 abstract "A global potential energy surface (PES) for the 1 4A′ spin-aligned state of Li3 is presented. The surface is constructed as a many body expansion of the potential which is the sum of pairwise additive two-body potentials plus a three-body term. The two-body potential is that for the a 3Σu+ state of the lithium dimer. It combines the most recent Rydberg–Klein–Rees potential available [A. Ross (private communication)] with well-known short and long range expansions and accurately reproduces all known experimental data. To obtain the three-body contributions, an ab initio PES was computed at 1122 points using full configuration interaction for the three valence electrons with an augmented Gaussian basis and the effective core potentials of Stevens, Basch, and Krauss [W. J. Stevens et al., J. Chem. Phys. 81, 6026 (1984)] for the other electrons. The two-body interactions are also calculated using the same basis and then subtracted from the full interaction to give the three-body term. To construct the three-body potential at arbitrary configurations we use interpolation for small perimeters of the triangle formed by the triatomic system and an analytic fitting function for large perimeters. A switching function guarantees the smoothness of the potential function everywhere. The equilibrium position occurs at D3h symmetry with a bond distance of 5.861a0, nearly 2a0 smaller than the equilibrium value of 7.886a0 of the lithium dimer. The well depth at the equilibrium is 4112.64 cm−1. This is considerably deeper than the well depth of 1001.22 cm−1 for the pairwise additive potential at its equilibrium. Three-body effects are even more important for Li3 than in the recently reported Na3 case [J. Higgins et al., J. Chem. Phys. 112, 5751 (2000)], and the nonadditive three-body term cannot be neglected in any calculation on this system." @default.
• W1670976524 created "2016-06-24" @default.
• W1670976524 creator A5035611679 @default.
• W1670976524 creator A5036460148 @default.
• W1670976524 creator A5051472785 @default.
• W1670976524 creator A5064174727 @default.
• W1670976524 creator A5082389907 @default.
• W1670976524 creator A5082643755 @default.
• W1670976524 date "2003-03-07" @default.
• W1670976524 modified "2023-09-26" @default.
• W1670976524 title "The potential energy surface for spin-aligned Li3(1 4A′) and the potential energy curve for spin-aligned Li2(a 3Σu+)" @default.
• W1670976524 cites W1508458458 @default.
• W1670976524 cites W1620242505 @default.
• W1670976524 cites W1970148666 @default.
• W1670976524 cites W1979700341 @default.
• W1670976524 cites W1980574263 @default.
• W1670976524 cites W1981049088 @default.
• W1670976524 cites W1984412180 @default.
• W1670976524 cites W1986205404 @default.
• W1670976524 cites W1991602497 @default.
• W1670976524 cites W1998882715 @default.
• W1670976524 cites W2005128664 @default.
• W1670976524 cites W2006309264 @default.
• W1670976524 cites W2013197624 @default.
• W1670976524 cites W2015130754 @default.
• W1670976524 cites W2015329029 @default.
• W1670976524 cites W2017883420 @default.
• W1670976524 cites W2020716431 @default.
• W1670976524 cites W2022950330 @default.
• W1670976524 cites W2026543435 @default.
• W1670976524 cites W2028671124 @default.
• W1670976524 cites W2029717663 @default.
• W1670976524 cites W2034724331 @default.
• W1670976524 cites W2035342096 @default.
• W1670976524 cites W2035957534 @default.
• W1670976524 cites W2043473232 @default.
• W1670976524 cites W2044158296 @default.
• W1670976524 cites W2057523404 @default.
• W1670976524 cites W2063878813 @default.
• W1670976524 cites W2064373481 @default.
• W1670976524 cites W2065128607 @default.
• W1670976524 cites W2069519150 @default.
• W1670976524 cites W2073623776 @default.
• W1670976524 cites W2073886874 @default.
• W1670976524 cites W2077543318 @default.
• W1670976524 cites W2081616027 @default.
• W1670976524 cites W2084159170 @default.
• W1670976524 cites W2088961724 @default.
• W1670976524 cites W210381056 @default.
• W1670976524 cites W2132639490 @default.
• W1670976524 cites W2148103949 @default.
• W1670976524 cites W2160812957 @default.
• W1670976524 cites W4297742045 @default.
• W1670976524 doi "https://doi.org/10.1063/1.1555124" @default.
• W1670976524 hasPublicationYear "2003" @default.
• W1670976524 type Work @default.
• W1670976524 sameAs 1670976524 @default.
• W1670976524 citedByCount "35" @default.
• W1670976524 countsByYear W16709765242012 @default.
• W1670976524 countsByYear W16709765242013 @default.
• W1670976524 countsByYear W16709765242014 @default.
• W1670976524 countsByYear W16709765242015 @default.
• W1670976524 countsByYear W16709765242017 @default.
• W1670976524 countsByYear W16709765242020 @default.
• W1670976524 countsByYear W16709765242022 @default.
• W1670976524 countsByYear W16709765242023 @default.
• W1670976524 crossrefType "journal-article" @default.
• W1670976524 hasAuthorship W1670976524A5035611679 @default.
• W1670976524 hasAuthorship W1670976524A5036460148 @default.
• W1670976524 hasAuthorship W1670976524A5051472785 @default.
• W1670976524 hasAuthorship W1670976524A5064174727 @default.
• W1670976524 hasAuthorship W1670976524A5082389907 @default.
• W1670976524 hasAuthorship W1670976524A5082643755 @default.
• W1670976524 hasConcept C121332964 @default.
• W1670976524 hasConcept C125277925 @default.
• W1670976524 hasConcept C183971685 @default.
• W1670976524 hasConcept C184779094 @default.
• W1670976524 hasConcept C185592680 @default.
• W1670976524 hasConcept C2781442258 @default.
• W1670976524 hasConcept C32909587 @default.
• W1670976524 hasConcept C62520636 @default.
• W1670976524 hasConcept C84551667 @default.
• W1670976524 hasConceptScore W1670976524C121332964 @default.
• W1670976524 hasConceptScore W1670976524C125277925 @default.
• W1670976524 hasConceptScore W1670976524C183971685 @default.
• W1670976524 hasConceptScore W1670976524C184779094 @default.
• W1670976524 hasConceptScore W1670976524C185592680 @default.
• W1670976524 hasConceptScore W1670976524C2781442258 @default.
• W1670976524 hasConceptScore W1670976524C32909587 @default.
• W1670976524 hasConceptScore W1670976524C62520636 @default.
• W1670976524 hasConceptScore W1670976524C84551667 @default.
• W1670976524 hasIssue "12" @default.
• W1670976524 hasLocation W16709765241 @default.
• W1670976524 hasOpenAccess W1670976524 @default.
• W1670976524 hasPrimaryLocation W16709765241 @default.
• W1670976524 hasRelatedWork W1535125868 @default.
• W1670976524 hasRelatedWork W1673073027 @default.
• W1670976524 hasRelatedWork W1965588470 @default.

• next