STRUCTURE AND TUNNELING OF THE HYDROGEN BONDED COMPLEX WATER-CO

Author Institution: Dept. of Chem., Harvard University; Chemistry Department Pastore Hall, University of Rhode Island; National Institute of Standards and Technology, Molecular Spectroscopy DivisionThe microwave spectrum of the water-CO complex has been observed using both molecular beam electric resonance and Fourier transform microwave spectroscopy. The water is hydrogen bonded to the carbon of the carbon monoxide. A tunneling motion between the two equivalent hydrogen bonded structures gives rise to two states. These states are unambiguously assigned based on hyperfine structure arising from either the proton spin-spin interaction $(H{2}O)$ or deutcrium quadrupole hyperfine $(D_{2}O)$. A barrier to the tunneling motion of about $200 cm^{-1}$ is obtained from the difference in the dipole moments of the two states using a simple one dimensional tunneling model. Although the water is hydrogen bonded to the CO, the O-H bond of water is tilted away from a linear hydrogen bonded configuration by about $12^{\circ}$. (The direction is such that the lone pairs on the oxygen, rather than the other hydrogen, are brought into the carbon.) Electrostatic models predict a linear hydrogen bonded structure, with a barrier to tunneling of between 400 and $900 cm^{-1}$ depending on the choice of distributed multipole model

Optimal process design and effective plantwide control of industrial processes by a simulation-based heuristic approach

Industrial and Engineering Chemistry Research45175955-5970IECR