Theoretical work on the water monomer and dimer Matt Barber Jonathan Tennyson University College London September 2009.

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Presentation transcript:

Theoretical work on the water monomer and dimer Matt Barber Jonathan Tennyson University College London September 2009

Monomer line list Extended to cover cm -1 Now uses HITRAN 2008  The HITRAN 2008 molecular spectroscopic database Rothman, LS; Gordon, IE; Barbe, A, et al. JQSRT 110/9-10 pp , 2009 Includes calculated line profile data IUPAC group: Recommends not using Voigt profiles – introduce speed-dependent widths

Band intensities Look at purely vibrational structure, ignoring rotation. Can be calculated from line lists HITRAN, BT2, etc. Model using dipole and potential surface. Calculate by allowing “forbidden” J=0 to 0 transition. Effects of dimer structure for changes in intensities and shifts of band origins.

Experimental Band intensities Need to go back to HITRAN 92  Not a particularly useful model  Superceded by rovibrational modelling However, can be calculated from newer databases Makes a useful benchmark for ab initio models

Ab initio calculations DVR software suite  Go back to 1992 version for DIPJ0 program  Requires transformation to Eckart co-ordinates Start with monomer Potential energy surface  Spectroscopically determined potential energy surfaces of the (H2O)-O-16, (H2O)- O-17, and (H2O)-O-18 isotopologues of water Shirin, SV; Polyansky, OL; Zobov, NF, et al. JOURNAL OF MOLECULAR SPECTROSCOPY 236/2, 2006 CVR Dipole surface  A new ab initio ground-state dipole moment surface for the water molecule, Lodi, L; Tolchenov, RN; Tennyson, J, et al. JOURNAL OF CHEMICAL PHYSICS 128/4, 2008

Moving to the Dimer New dimer dipole surface One molecule in ground state, the other in excited state Large r (100 a.u.) to compare with monomer Apply correction from monomer Move to equilibrium configuration  (and others in due course)

Band intensities to spectra Band origins  From Ross’s work Band profiles  Good approximation at low T  More work needed at room temperature What resolution is required?

Future plans Adapt wavefunctions by adjusting the potential surface Extend spectral region  Greater than cm -1 requires more computation, but possible Regions for more careful analysis?