Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994828557> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W1994828557 endingPage "165" @default.
- W1994828557 startingPage "157" @default.
- W1994828557 abstract "Abstract The F2(X 1 Σ g − )–H(2S) van der Waals complex, described by Jacobi coordinates (r, R, Θ), was investigated using the supermolecular unrestricted Moller–Plesset perturbation theory approach and analyzed using the second-order intermolecular perturbation theory based on the single determinant UHF and RHF wave function. The UMP4 calculations predict two minima. One minimum was found for the linear configuration (R=3.62 A, De=48.6 cm−1) and the other one for the T-shaped geometry (R=3.31 A, De=33.3 cm−1). The presented potential energy surface reveals that these two minima are separated by a barrier of 21.0 cm−1 at R=3.71 A and Θ=52∘. The energy partitioning using the intermolecular perturbation theory scheme shows that the stability and the structure of the studied system is primarily determined by the anisotropy of the exchange penetration and dispersion components, which is typical for the extremely weak bounded van der Waals complexes." @default.
- W1994828557 created "2016-06-24" @default.
- W1994828557 creator A5015747065 @default.
- W1994828557 creator A5025341518 @default.
- W1994828557 creator A5031744484 @default.
- W1994828557 creator A5055241021 @default.
- W1994828557 date "2000-07-01" @default.
- W1994828557 modified "2023-10-03" @default.
- W1994828557 title "Ab initio study of the F2()–H() van der Waals complex" @default.
- W1994828557 cites W1514049445 @default.
- W1994828557 cites W1572510467 @default.
- W1994828557 cites W1625765865 @default.
- W1994828557 cites W1974022833 @default.
- W1994828557 cites W1975623808 @default.
- W1994828557 cites W1982328231 @default.
- W1994828557 cites W1983896815 @default.
- W1994828557 cites W1987418818 @default.
- W1994828557 cites W1993077801 @default.
- W1994828557 cites W1994269722 @default.
- W1994828557 cites W2004397879 @default.
- W1994828557 cites W2006582810 @default.
- W1994828557 cites W2006738519 @default.
- W1994828557 cites W2009678171 @default.
- W1994828557 cites W2028330485 @default.
- W1994828557 cites W2041040103 @default.
- W1994828557 cites W2041645315 @default.
- W1994828557 cites W2043155096 @default.
- W1994828557 cites W2044751430 @default.
- W1994828557 cites W2045666262 @default.
- W1994828557 cites W2046002177 @default.
- W1994828557 cites W2051424838 @default.
- W1994828557 cites W2052905009 @default.
- W1994828557 cites W2053144222 @default.
- W1994828557 cites W2061398444 @default.
- W1994828557 cites W2067525337 @default.
- W1994828557 cites W2067588626 @default.
- W1994828557 cites W2078047555 @default.
- W1994828557 cites W2081595527 @default.
- W1994828557 cites W2082999773 @default.
- W1994828557 cites W2083546964 @default.
- W1994828557 cites W2085073668 @default.
- W1994828557 cites W2091588773 @default.
- W1994828557 cites W2095534901 @default.
- W1994828557 cites W2148941593 @default.
- W1994828557 cites W2165987614 @default.
- W1994828557 cites W2167053520 @default.
- W1994828557 cites W2331625788 @default.
- W1994828557 cites W2952344990 @default.
- W1994828557 cites W4210981797 @default.
- W1994828557 cites W4231512844 @default.
- W1994828557 cites W45453972 @default.
- W1994828557 cites W73873465 @default.
- W1994828557 doi "https://doi.org/10.1016/s0301-0104(00)00136-1" @default.
- W1994828557 hasPublicationYear "2000" @default.
- W1994828557 type Work @default.
- W1994828557 sameAs 1994828557 @default.
- W1994828557 citedByCount "7" @default.
- W1994828557 crossrefType "journal-article" @default.
- W1994828557 hasAuthorship W1994828557A5015747065 @default.
- W1994828557 hasAuthorship W1994828557A5025341518 @default.
- W1994828557 hasAuthorship W1994828557A5031744484 @default.
- W1994828557 hasAuthorship W1994828557A5055241021 @default.
- W1994828557 hasConcept C125888099 @default.
- W1994828557 hasConcept C126061179 @default.
- W1994828557 hasConcept C147597530 @default.
- W1994828557 hasConcept C178790620 @default.
- W1994828557 hasConcept C185592680 @default.
- W1994828557 hasConcept C2781442258 @default.
- W1994828557 hasConcept C32909587 @default.
- W1994828557 hasConcept C73683733 @default.
- W1994828557 hasConceptScore W1994828557C125888099 @default.
- W1994828557 hasConceptScore W1994828557C126061179 @default.
- W1994828557 hasConceptScore W1994828557C147597530 @default.
- W1994828557 hasConceptScore W1994828557C178790620 @default.
- W1994828557 hasConceptScore W1994828557C185592680 @default.
- W1994828557 hasConceptScore W1994828557C2781442258 @default.
- W1994828557 hasConceptScore W1994828557C32909587 @default.
- W1994828557 hasConceptScore W1994828557C73683733 @default.
- W1994828557 hasIssue "2-3" @default.
- W1994828557 hasLocation W19948285571 @default.
- W1994828557 hasOpenAccess W1994828557 @default.
- W1994828557 hasPrimaryLocation W19948285571 @default.
- W1994828557 hasRelatedWork W1641660092 @default.
- W1994828557 hasRelatedWork W1975799859 @default.
- W1994828557 hasRelatedWork W2007938997 @default.
- W1994828557 hasRelatedWork W2015027094 @default.
- W1994828557 hasRelatedWork W2033124031 @default.
- W1994828557 hasRelatedWork W2045912489 @default.
- W1994828557 hasRelatedWork W2071936963 @default.
- W1994828557 hasRelatedWork W2076515351 @default.
- W1994828557 hasRelatedWork W2085997428 @default.
- W1994828557 hasRelatedWork W2107136830 @default.
- W1994828557 hasVolume "257" @default.
- W1994828557 isParatext "false" @default.
- W1994828557 isRetracted "false" @default.
- W1994828557 magId "1994828557" @default.
- W1994828557 workType "article" @default.