A Molecular Dynamics Study of Aqueous Solutions X. First Results for a NaCl Solution with a Central Force Model for Water

T h e central force m o d e l for water has been e m p l o y e d in a molecular d y n a m i c s s i m u l a t i o n of a 2 . 2 m o l a l N a C l solution. T h e structural properties of the solution o b t a i n e d are c o m p a r e d w i t h results o f previous s imulat ions where the S T 2 m o d e l of water was used. P r e l i m i n a r y results o n the influence o f the ions o n the water molecule g e o m e t r y in the h y d r a t i o n shells are reported . T h e spectral densities calculated f r o m the h y d r o g e n veloci ty autocorrelat ion f u n c t i o n s b y Fourier t r a n s f o r m a t i o n indicate differences in the librational a n d vibrational frequencies b e t w e e n b u l k w a t e r a n d h y d r a t i o n water of N a + a n d Cl~.