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Titolo:
AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON URANYL UO22+ PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES
Autore:
CRAW JS; VINCENT MA; HILLIER IH; WALLWORK AL;
Indirizzi:
UNIV MANCHESTER,DEPT CHEM,OXFORD RD MANCHESTER M13 9PL LANCS ENGLAND UNIV MANCHESTER,DEPT CHEM MANCHESTER M13 9PL LANCS ENGLAND BNFL SELLAFIELD RES & DEV SEASCALE CA20 1PG CUMBRIA ENGLAND
Titolo Testata:
Journal of physical chemistry
fascicolo: 25, volume: 99, anno: 1995,
pagine: 10181 - 10185
SICI:
0022-3654(1995)99:25<10181:AQCOUU>2.0.ZU;2-G
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR CALCULATIONS; BASIS SETS; BOND; HYDROGEN; APPROXIMATION; CHEMISTRY; COMPLEXES; UO2(2+); ATOMS; MODEL;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
38
Recensione:
Indirizzi per estratti:
Citazione:
J.S. Craw et al., "AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON URANYL UO22+ PLUTONYL PUO22+, AND THEIR NITRATES AND SULFATES", Journal of physical chemistry, 99(25), 1995, pp. 10181-10185

Abstract

Ab initio molecular orbital calculations on the structure and stability of the nitrate and sulfate and sulfate complexes of uranyl (UO22+) and plutonyl (PuO22+) using effective core potentials are reported. Itis found that the binding energy of sulfate is greater than that of nitrate to both uranyl and plutonyl, with a slight preference for plutonyl. A method of decomposing the binding energy into electrostatic, Pauli repulsion, polarization and charge-transfer components is described which predicts that electrostatic forces are dominant. A simple molecular mechanics potential is developed by using this finding, which issuccessful in reproducing the ab initio results.

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Documento generato il 27/11/20 alle ore 15:28:40