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Titolo:
Binding energy of F(H2O)(-) and the simulation of fluoride water clusters using a hybrid QM MM (fluctuating charge) potential
Autore:
Bryce, RA; Vincent, MA; Hillier, IH;
Indirizzi:
Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England Univ Manchester Manchester Lancs England M13 9PL M13 9PL, Lancs, England
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY A
fascicolo: 20, volume: 103, anno: 1999,
pagine: 4094 - 4100
SICI:
1089-5639(19990520)103:20<4094:BEOFAT>2.0.ZU;2-J
Fonte:
ISI
Lingua:
ENG
Soggetto:
DYNAMICS COMPUTER-SIMULATIONS; BASIS-SET LIMIT; MOLECULAR-DYNAMICS; CORRELATED LEVEL; WAVE-FUNCTIONS; DIMER; SOLVATION; CONVERGENCE; F-(H2O)(N); HYDROGEN;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
41
Recensione:
Indirizzi per estratti:
Indirizzo: Hillier, IH Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, EnglandUniv Manchester Manchester Lancs England M13 9PL ncs, England
Citazione:
R.A. Bryce et al., "Binding energy of F(H2O)(-) and the simulation of fluoride water clusters using a hybrid QM MM (fluctuating charge) potential", J PHYS CH A, 103(20), 1999, pp. 4094-4100

Abstract

High-level ab initio calculations have been used to determine the binding energy of F(H2O)(-). A value of -27.3 kcal/mol has been obtained, which is considerably greater than the experimental value near -23 kcal/mol. The newtheoretical value is used to parametrize a hybrid quantum mechanical (QM)/molecular mechanical (MM) potential in which F- is described at a high level of quantum mechanics and H2O is modeled with a fluctuating charge MM potential. Static and dynamic calculations of F(H2O)(4)(-) are carried out using this hybrid QM/MM potential. Static calculations using both full electronic structure methods and the hybrid potential predict a range of interior and surface structures within 2 kcal/mol, while molecular dynamics simulation at 300 K using the hybrid potential suggests that a range of structures will be observed.

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Documento generato il 27/11/20 alle ore 15:54:53