Normal mode analysis (NMA) is applied in a molecular‐dynamics simulation of liquid CS2,
modeled with a potential including internal degrees of freedom. The entire supercooled …

From the density of states to the velocity correlation function in liquids Page 1 4074 J. Phys.
Chem. 1992, 96, 4074-4076 Its marked dependence on the solute pair identity indicates to us …

An instantaneous normal mode (INM) theory is given for relaxation in liquids by a fast β
process followed by a slow α process. The β process is harmonic dynamics in the wells of …

Molecular dynamics (MD) computer simulation is used to study nonvibrational contributions
to the VI (symmetric stretch) mode Raman spectra ofliquid carbon disulfide in two …

The instantaneous‐normal‐mode (INM) densities of states for liquid Na in four realistic
thermodynamic states are obtained by molecular‐dynamics simulation. The exponent …

Instantaneous normal modes are classified by their one-dimensional potential energy
profiles, U (q), into single well (SW), double well (DW), and shoulder potential (SH) modes. It …

Further results are given on the application of harmonic normal mode analysis to liquid state
dynamics. A new configuration space‐normal mode theory is presented for the velocity …

The pure translation (TR) imaginary-frequency (or unstable) instantaneous normal modes
(INM), which we have proposed as representative of barrier crossing and diffusion, are …

While the connection between imaginary frequency instantaneous normal modes (INM) and
barrier crossing in liquids is well established, nondiffusive modes exist which must be …

Harmonic normal‐mode analysis is applied to Lennard‐Jones (LJ) liquids. The configuration‐
averaged density of (vibrational) states is obtained via numerical eigenanalysis of the force …