MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.
We report vibrational configuration interaction calculations of the monomer fundamentals of (H(2)O)(2), (D(2)O)(2), (H(2)O)(3), and (D(2)O)(3) using the code MULTIMODE and full dimensional ab initio-based global potential energies surfaces (PESs). For the dimer the HBB PES [Huang et al., J. Chem. Phys 128, 034312 (2008)] is used and for the trimer a new PES, reported here, is used. The salient properties of the new trimer PES are presented and compared to previous single-point calculations and the vibrational energies are compared with experiments.
Wang
Yimin
Y
Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA.
Carter
Stuart
S
Braams
Bastiaan J
BJ
Bowman
Joel M
JM