Potential energy surfaces of supercooled water: Intrabasin and interbasin structures explored by quenching, normal mode excitation, and basin hopping

The potential energy surfaces of supercooled water were investigated, by using the steepest descent quenching and the normal mode excitation techniques. The root mean square distance in the 298 K to 173 K temperature range was found to be larger than the corresponding harmonic oscillator system. The basin hopping technique was also used for examining the potential energy surfaces, to obtain lower energy configurations with a random and high energy molecular arrangement.