Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates

Abstract

Semiclassical initial value representation calculations are performed for the constrained water dimer in Cartesian coordinates. The study represents the first application of a previously reported method [Issak and Roy, J. Chem. Phys. 123, 084103 (2005); 126, 024111 (2007)] to a molecular cluster. Bound state energies are calculated for a dimer of rigid water molecules (H2O)2 as well as its deuterated form (D2O)2. The results show that the approach fares well with respect to accuracy in capturing quantum effects in intermolecular interactions.