Theoretical Chemistry. Laser-molecule interactions. Molecular properties and their additivity. Intermolecular forces and their applications
Awards:
• FCIC
Current Research Programs: Techniques have been, and are being developed for evaluating and studying the dynamical behaviour of the molecular states, and the absorption spectra, associated with the interaction of one or several lasers with molecules. A variety of single- and multi-photon dynamical processes are currently under investigation, including those that control the yield of desired product states. Of particular interest is the study of the effects of molecular structure, the polarizations, intensities, frequencies, phases, and the durations and shapes of the laser pulses, the time-delay between lasers, the life times of excited molecular states, the nature of the substrate, and intermolecular forces, on single- and multi-photon transitions. Experimental photoabsorption cross sections or coefficients, augmented and refined by ab initio calculations and quantum mechanical constraint techniques, are being used to evaluate reliable results for a variety of isotropic and anisotropic molecular properties. Included are dipole oscillator strength distributions, polarizabilities, dispersion interaction energies, and interaction parameters characterizing the penetration of matter by charged particles. Both ab initio quantum mechanical and oscillator strength techniques are being used to obtain results for the various types of potential energies involved in interactions between ground and/or excited state atoms or molecules. These results are employed to construct reliable complete intermolecular potential energy surfaces for use in the calculation of both the microscopic properties of dimers and the macroscopic properties of collections of atoms or molecules. Selected Publications: W.J. Meath and B.N. Jagatap, “On the effects of permanent dipole moments in two-photon molecular excitations: an analytic generalized rotating wave approximation treatment including both the direct permanent dipole and virtual state excitation mechanisms”, J. Phys. B: At. Mol. Opt. Phys. 44, 205401/1-13. A.K. Dham, F.R.W. McCourt and W.J. Meath, “An exchange – Coulomb model potential energy surface for the Ne-CO interaction. I. Calculation of Ne-CO van der Waals spectra”, J. Chem. Phys.130, 244310/1 – 244310/16 (2009). A.K. Dham, G.C. McBane, F.R.W. McCourt and W.J. Meath, “An exchange – Coulomb model potential energy surface for the Ne-CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne-CO mixtures”, J. Chem. Phys.132, 024308/1 – 024308/18 (2010). W.J. Meath, “Enhancement of the simultaneous absorption of two photons for pulsed laser - molecule interactions”, J. Opt. Soc. Am. B 25, 865 – 876 (2008). A. Kumar and W.J. Meath, “Dipole oscillator strength distributions, properties and d ispersion energies for the dimethyl, diethyl and methyl – propyl ethers”. Molec. Phys., 106, 1531 – 1544 (2008). |