A COMBINED DENSITY-FUNCTIONAL AND MOLECULAR-DYNAMICS SIMULATION OF A QUANTUM WATER MOLECULE IN AQUEOUS-SOLUTION

Authors
WEI DQ SALAHUB DR
Citation
Dq. Wei et Dr. Salahub, A COMBINED DENSITY-FUNCTIONAL AND MOLECULAR-DYNAMICS SIMULATION OF A QUANTUM WATER MOLECULE IN AQUEOUS-SOLUTION, Chemical physics letters, 224(3-4), 1994, pp. 291-296
Citations number
38
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
224
Issue
3-4
Year of publication
1994
Pages
291 - 296
Database
ISI
SICI code
0009-2614(1994)224:3-4<291:ACDAMS>2.0.ZU;2-0
Abstract
A combined ab initio density functional and classical molecular dynami cs simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for S PC and TIP3P water models. Both local spin density and Perdew nonlocal functionals are used in our calculation. The calculated dipole moment and potential energy agree well with experimental and other theoretic al results.