Affiliations: [a] Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway | [b] Materials Research Department, Risø National Laboratory, POB 49, DK-4000 Roskilde, Denmark | [c] Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark | [d] San Diego Supercomputer Center and Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0505, USA
Abstract: We discuss an approach for calculating vibrational wave functions, eigenenergies and zero-point vibrational corrections to molecular properties. For simplicity the detailed theory is presented for a diatomic molecule, but the formulas for a general polyatomic molecule are also given. The approach has been implemented so as to allow vibrational corrections to be calculated for large molecules. We discuss recent applications of the model for calculating zero-point vibrational corrections to properties such as nuclear shielding constants, magnetizabilities, polarizabilities and optical rotation, and the use of this approach for obtaining accurate vibrational frequencies for bimolecular complexes.
