Matches in SemOpenAlex for { <https://semopenalex.org/work/W1984878340> ?p ?o ?g. }
- W1984878340 endingPage "416" @default.
- W1984878340 startingPage "405" @default.
- W1984878340 abstract "Relativistic effects on the properties of small neutral Pdn species (n=1, 2, 4) and Pd2− have been examined for the first time at the all-electron level by performing scalar-relativistic and nonrelativistic density functional calculations using a gradient-corrected density functional. Relativistic effects are found to be important: They lead to a contraction of bond lengths, increase of vibrational frequencies, and a significant enhancement of binding energies. While relativistic effects are quite uniform for several states of Pd4, they vary for the states examined for Pd2, leading to a change of ground state due to relativity. The calculated relativistic properties of Pd2 and Pd2− are in good agreement with available experimental data from mass spectrometry and photoelectron spectroscopy. For Pd4 three-dimensional structures are found to be preferred to planar ones and many nearly isoenergetic isomers exist. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 405–416, 1999" @default.
- W1984878340 created "2016-06-24" @default.
- W1984878340 creator A5013243140 @default.
- W1984878340 creator A5027066817 @default.
- W1984878340 creator A5040483619 @default.
- W1984878340 creator A5044086644 @default.
- W1984878340 creator A5089110436 @default.
- W1984878340 date "1999-01-01" @default.
- W1984878340 modified "2023-09-23" @default.
- W1984878340 title "Relativistic effects on geometry and electronic structure of small Pdn species (n=1, 2, 4)" @default.
- W1984878340 cites W117131267 @default.
- W1984878340 cites W1624284899 @default.
- W1984878340 cites W1637161701 @default.
- W1984878340 cites W1965603563 @default.
- W1984878340 cites W1965880609 @default.
- W1984878340 cites W1967450402 @default.
- W1984878340 cites W1983189540 @default.
- W1984878340 cites W1986738851 @default.
- W1984878340 cites W1988683566 @default.
- W1984878340 cites W1989576801 @default.
- W1984878340 cites W1996905306 @default.
- W1984878340 cites W2000436115 @default.
- W1984878340 cites W2002572742 @default.
- W1984878340 cites W2005480450 @default.
- W1984878340 cites W2013615038 @default.
- W1984878340 cites W2013768475 @default.
- W1984878340 cites W2015907710 @default.
- W1984878340 cites W2023633639 @default.
- W1984878340 cites W2030687437 @default.
- W1984878340 cites W2034449513 @default.
- W1984878340 cites W2038227806 @default.
- W1984878340 cites W2038533471 @default.
- W1984878340 cites W2051505777 @default.
- W1984878340 cites W2052312990 @default.
- W1984878340 cites W2056282032 @default.
- W1984878340 cites W2059766390 @default.
- W1984878340 cites W2062884521 @default.
- W1984878340 cites W2069693871 @default.
- W1984878340 cites W2071339225 @default.
- W1984878340 cites W2077502618 @default.
- W1984878340 cites W2082733430 @default.
- W1984878340 cites W2086957099 @default.
- W1984878340 cites W2090135568 @default.
- W1984878340 cites W2135261637 @default.
- W1984878340 cites W2143981217 @default.
- W1984878340 cites W2146881718 @default.
- W1984878340 cites W2148941593 @default.
- W1984878340 cites W2489845635 @default.
- W1984878340 cites W257419782 @default.
- W1984878340 cites W2949521768 @default.
- W1984878340 cites W2953092346 @default.
- W1984878340 cites W3206606417 @default.
- W1984878340 cites W97037421 @default.
- W1984878340 cites W2069519259 @default.
- W1984878340 doi "https://doi.org/10.1002/(sici)1097-461x(1999)74:4<405::aid-qua4>3.0.co;2-t" @default.
- W1984878340 hasPublicationYear "1999" @default.
- W1984878340 type Work @default.
- W1984878340 sameAs 1984878340 @default.
- W1984878340 citedByCount "24" @default.
- W1984878340 countsByYear W19848783402013 @default.
- W1984878340 countsByYear W19848783402019 @default.
- W1984878340 countsByYear W19848783402022 @default.
- W1984878340 crossrefType "journal-article" @default.
- W1984878340 hasAuthorship W1984878340A5013243140 @default.
- W1984878340 hasAuthorship W1984878340A5027066817 @default.
- W1984878340 hasAuthorship W1984878340A5040483619 @default.
- W1984878340 hasAuthorship W1984878340A5044086644 @default.
- W1984878340 hasAuthorship W1984878340A5089110436 @default.
- W1984878340 hasConcept C115624301 @default.
- W1984878340 hasConcept C121332964 @default.
- W1984878340 hasConcept C121684516 @default.
- W1984878340 hasConcept C134786449 @default.
- W1984878340 hasConcept C147597530 @default.
- W1984878340 hasConcept C149324446 @default.
- W1984878340 hasConcept C152365726 @default.
- W1984878340 hasConcept C155860418 @default.
- W1984878340 hasConcept C175708663 @default.
- W1984878340 hasConcept C184779094 @default.
- W1984878340 hasConcept C185592680 @default.
- W1984878340 hasConcept C2524010 @default.
- W1984878340 hasConcept C33923547 @default.
- W1984878340 hasConcept C41008148 @default.
- W1984878340 hasConcept C46141821 @default.
- W1984878340 hasConcept C57691317 @default.
- W1984878340 hasConcept C62520636 @default.
- W1984878340 hasConcept C8010536 @default.
- W1984878340 hasConcept C81263218 @default.
- W1984878340 hasConceptScore W1984878340C115624301 @default.
- W1984878340 hasConceptScore W1984878340C121332964 @default.
- W1984878340 hasConceptScore W1984878340C121684516 @default.
- W1984878340 hasConceptScore W1984878340C134786449 @default.
- W1984878340 hasConceptScore W1984878340C147597530 @default.
- W1984878340 hasConceptScore W1984878340C149324446 @default.
- W1984878340 hasConceptScore W1984878340C152365726 @default.
- W1984878340 hasConceptScore W1984878340C155860418 @default.
- W1984878340 hasConceptScore W1984878340C175708663 @default.
- W1984878340 hasConceptScore W1984878340C184779094 @default.
- W1984878340 hasConceptScore W1984878340C185592680 @default.