FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078381736> ?p ?o ?g. }

• W2078381736 endingPage "271" @default.
• W2078381736 startingPage "260" @default.
• W2078381736 abstract "The nondynamical correlation effects for the interaction between an adsorbate and a surface cluster model can be recovered by means of a simple and accurate method. A projection localization procedure permits to distinguish between cluster and adsorbate MOs and between lone pairs or bonds. Valence virtual MOs are obtained by an inexpensive method. Once the valence space is defined CASCI calculations account for these correlation effects, the results being in good agreement with CASSCF calculations. The dynamical correlation effects are taken into account by using a perturbative approach in which the CAS wave function is taken as the zeroth order one. Results, thus obtained, are also in agreement with accurate CIPSI calculations. The overall procedure is illustrated by means of calculations on the ground and low lying electronic states of the on top chemisorption of atomic hydrogen on the Cu5 and Ag5 cluster models simulating the (100) metal surface. The main effects of nondynamical correlation in the electronic ground state are a slight increase on the internuclear equilibrium distance of the adsorbate to the surface model and a considerable contribution to the binding energy (≊20% of the total binding energy). The dynamical effects tend to cancel the effect on the equilibrium distance and left almost unchanged the binding energy. Since these effects are quite small valence CASCI can lead to an accurate enough description of the chemisorption bonds. These general trends also hold for the excited states studied here." @default.
• W2078381736 created "2016-06-24" @default.
• W2078381736 creator A5010186446 @default.
• W2078381736 creator A5063134011 @default.
• W2078381736 creator A5089218353 @default.
• W2078381736 date "1988-01-01" @default.
• W2078381736 modified "2023-10-12" @default.
• W2078381736 title "Dynamical and nondynamical correlation effects in<i>a</i><i>b</i><i>i</i><i>n</i><i>i</i><i>t</i><i>i</i><i>o</i>chemisorption cluster model calculations. Ground and low lying states of H on Cu(100) and Ag(100)" @default.
• W2078381736 cites W135867663 @default.
• W2078381736 cites W148917484 @default.
• W2078381736 cites W1533879556 @default.
• W2078381736 cites W1544359055 @default.
• W2078381736 cites W1965218017 @default.
• W2078381736 cites W1965657196 @default.
• W2078381736 cites W1966668104 @default.
• W2078381736 cites W1968530894 @default.
• W2078381736 cites W1969653615 @default.
• W2078381736 cites W1969666510 @default.
• W2078381736 cites W1970040098 @default.
• W2078381736 cites W1976116716 @default.
• W2078381736 cites W1977086121 @default.
• W2078381736 cites W1978500177 @default.
• W2078381736 cites W1979349408 @default.
• W2078381736 cites W1981769936 @default.
• W2078381736 cites W1983195939 @default.
• W2078381736 cites W1984387621 @default.
• W2078381736 cites W1988905637 @default.
• W2078381736 cites W1992437838 @default.
• W2078381736 cites W1998807136 @default.
• W2078381736 cites W2001343203 @default.
• W2078381736 cites W2003088376 @default.
• W2078381736 cites W2004945157 @default.
• W2078381736 cites W2009450163 @default.
• W2078381736 cites W2011426558 @default.
• W2078381736 cites W2015420406 @default.
• W2078381736 cites W2019377483 @default.
• W2078381736 cites W2023710291 @default.
• W2078381736 cites W2024778328 @default.
• W2078381736 cites W2024931391 @default.
• W2078381736 cites W2026197150 @default.
• W2078381736 cites W2030734231 @default.
• W2078381736 cites W2033134911 @default.
• W2078381736 cites W2037182200 @default.
• W2078381736 cites W2042293366 @default.
• W2078381736 cites W2042876294 @default.
• W2078381736 cites W2050612564 @default.
• W2078381736 cites W2055601718 @default.
• W2078381736 cites W2060221056 @default.
• W2078381736 cites W2060663458 @default.
• W2078381736 cites W2061175359 @default.
• W2078381736 cites W2062342199 @default.
• W2078381736 cites W2066152786 @default.
• W2078381736 cites W2067514602 @default.
• W2078381736 cites W2067558643 @default.
• W2078381736 cites W2068276159 @default.
• W2078381736 cites W2069352822 @default.
• W2078381736 cites W2070043690 @default.
• W2078381736 cites W2071747625 @default.
• W2078381736 cites W2078381671 @default.
• W2078381736 cites W2084472180 @default.
• W2078381736 cites W2088600726 @default.
• W2078381736 cites W2089893446 @default.
• W2078381736 cites W2090108190 @default.
• W2078381736 cites W2094802283 @default.
• W2078381736 cites W2095861223 @default.
• W2078381736 cites W2246156027 @default.
• W2078381736 cites W2526983459 @default.
• W2078381736 cites W3004610105 @default.
• W2078381736 cites W1979450082 @default.
• W2078381736 doi "https://doi.org/10.1063/1.454758" @default.
• W2078381736 hasPublicationYear "1988" @default.
• W2078381736 type Work @default.
• W2078381736 sameAs 2078381736 @default.
• W2078381736 citedByCount "44" @default.
• W2078381736 countsByYear W20783817362016 @default.
• W2078381736 crossrefType "journal-article" @default.
• W2078381736 hasAuthorship W2078381736A5010186446 @default.
• W2078381736 hasAuthorship W2078381736A5063134011 @default.
• W2078381736 hasAuthorship W2078381736A5089218353 @default.
• W2078381736 hasConcept C101848323 @default.
• W2078381736 hasConcept C113603373 @default.
• W2078381736 hasConcept C121332964 @default.
• W2078381736 hasConcept C125277925 @default.
• W2078381736 hasConcept C147789679 @default.
• W2078381736 hasConcept C150394285 @default.
• W2078381736 hasConcept C164866538 @default.
• W2078381736 hasConcept C168900304 @default.
• W2078381736 hasConcept C181500209 @default.
• W2078381736 hasConcept C184779094 @default.
• W2078381736 hasConcept C185592680 @default.
• W2078381736 hasConcept C199360897 @default.
• W2078381736 hasConcept C2777529809 @default.
• W2078381736 hasConcept C32909587 @default.
• W2078381736 hasConcept C33790079 @default.
• W2078381736 hasConcept C35052450 @default.
• W2078381736 hasConcept C41008148 @default.
• W2078381736 hasConcept C62520636 @default.
• W2078381736 hasConcept C69523127 @default.

• next