Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates.
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.
Issack
Bilkiss B
BB
Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
Roy
Pierre-Nicholas
PN
D000465:Algorithms; D003198:Computer Simulation; D017666:Deuterium Oxide / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
D014867:Water; D017666:Deuterium Oxide