Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
The first principles methods, density-functional theory and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen bonding in ambient and high-pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding …