In order to understand the electronic, dynamics and spectroscopic features of trace gases in the atmosphere, we have performed the following projects: (1) We construct next-generation molecular theory for real systems, and develop an integrative theoretical chemistry program package, “UTChem”. The code has been applied to the analysis of the neutral-ion phase transitions in a charge transfer complex and the adsorption of organic molecules on Fe and Au surfaces. (2) Propagation delay of signals by interlayer dielectrics in LSI interconnects is becoming a dominant issue. Materials of low dielectric constant have been widely studied in order to reduce the delay of signals. In this study we try to design theoretically novel low-k materials of carbon nitrides. (3) We have developed an extension of our formulation of energy- an angle-resolved photoelectron spectra for femtosecond pump-probe ionization of wavepackets to nonadiabatically coupled states and present results of its applications to wavepacket motion on the ionic (Na+I-) and covalent (NaI) states of sodium iodide. The results of these studies suggest that the energy and angular distributions of these photoelectron spectra provide a useful mapping of the bifurcation of the wavepackets through the crossing region and a valuable window on the intramolecular electron transfer occurring between the covalent and ionic states.
Next-generation molecular theory, Theoretical chemistry program package “UTChem”, interlayer dielectrics, low-k materials, femtosecond pump-probe ionization, intramolecular electron transfer