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Description
Title: | Infrared Laser Stark Spectroscopy And Ab Initio Computations Of The Oh···co Complex |
Author(s): | Tao, Liang |
Contributor(s): | Douberly, Gary E.; Raston, Paul |
Subject(s): | Cold/Ultra-cold/Physics |
Abstract: | Following the sequential pick-up of OH and CO by helium nanodroplets, the infrared depletion spectrum is measured in the fundamental OH stretching region. Although several potentially accessible minima exist on the associated OH + CO reactive potential energy surface [e.g. J. Ma, J. Li, and H. Guo, J. Phys. Chem. Lett. 3 (2012) 2482], such as the weakly bound OH-OC dimer and the chemically bound HOCO molecule, we only observe the weakly bound OH-CO dimer. The rovibrational spectrum of this complex displays narrow (0.02 cm$^{-1}$) Lorentzian shaped peaks with spacings that are characteristic of a linear complex with unquenched electronic angular momentum, similar to what was previously observed in the gas phase [M.I. Lester, B.V. Pond, D.T. Anderson, L.B. Harding, and A.F. Wagner, J. Chem. Phys. 113 (2000) 9889]. Analogous spectra involving OD were collected, for which we also only observe the OD-CO isomer. From the Stark spectra, the dipole moments for OH-CO are determined to be 1.85(3) and 1.89(3) D for \textit{v}=0 and \textit{v}=1, respectively, while the analogous dipole moments for OD-CO are determined to be 1.88(8) and 1.94(5) D. The computed equilibrium ground state dipole moment at the CCSD(T)/Def2-TZVPD level of theory is 2.185 D, in disagreement with experiment. The role of vibrational averaging is investigated via the solution of a three-dimensional vibrational Schrödinger equation, which is constructed in internal bond-angle coordinates. The computed expectation value of the ground state dipole moment is in excellent agreement with experiment, indicating a floppy molecular complex. |
Issue Date: | 2014-06-19 |
Publisher: | International Symposium on Molecular Spectroscopy |
Citation Info: | Liang, T.; Douberly, G.; Raston, P. INFRARED LASER STARK SPECTROSCOPY AND AB INITIO COMPUTATIONS OF THE OH…CO COMPLEX. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RH02 |
Genre: | CONFERENCE PAPER/PRESENTATION |
Type: | Text |
Language: | English |
URI: | http://hdl.handle.net/2142/50982 |
DOI: | https://doi.org/10.15278/isms.2014.RH02 |
Rights Information: | Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ |
Date Available in IDEALS: | 2014-09-17 2015-04-14 |