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Title: Electronic structure and rovibrational properties of ZnOH in the X{sup ~2}A{sup ′} electronic state: A computational molecular spectroscopy study

The three-dimensional ground-state potential energy surface of ZnOH has been calculated ab initio at the MR-SDCI+Q-DK3/[QZP ANO-RCC (Zn, O, H)] level of theory and used as basis for a study of the rovibrational properties carried out by means of the program MORBID (Morse Oscillator Rigid Bender Internal Dynamics). The electronic ground state is  {sup 2}A′ (correlating with {sup 2}Σ{sup +} at the linear configuration). The equilibrium structure has r{sub e}(Zn–O) = 1.8028 Å, r{sub e}(O–H) = 0.9606 Å, and ∠{sub e}(Zn–O–H) = 114.9°. The Zn–O bond is essentially ionic, with appreciable covalency. The bonding character is compared with those of FeOH (quasi-linear) and CsOH (linear). The rovibrationally averaged structural parameters, determined as expectation values over MORBID wavefunctions, are 〈r(Zn–O)〉{sub 0} = 1.8078 Å, 〈r(O–H)〉{sub 0} = 0.9778 Å, and 〈∠(Zn–O–H)〉{sub 0} = 117°. The Yamada-Winnewisser quasi-linearity parameter is found to be γ{sub 0} = 0.84, which is close to 1.0 as expected for a bent molecule. Since no experimental rovibrational spectrum has been reported thus far, this spectrum has been simulated from the ab initio potential energy and dipole moment surfaces. The amphoteric character of ZnOH is also discussed.
Authors:
 [1] ; ;  [2] ;  [3]
  1. Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112-8610 (Japan)
  2. Physikalische und Theoretische Chemie, Bergische Universität, D-42097 Wuppertal (Germany)
  3. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan)
Publication Date:
OSTI Identifier:
22419863
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CESIUM HYDROXIDES; COMPARATIVE EVALUATIONS; DIPOLE MOMENTS; ELECTRONIC STRUCTURE; EXPECTATION VALUE; GROUND STATES; MOLECULES; POTENTIAL ENERGY; SIMULATION; SPECTRA; SPECTROSCOPY; WAVE FUNCTIONS