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Title: H{sub 2}—AgCl: A spectroscopic study of a dihydrogen complex

Abstract

H{sub 2}—AgCl has been observed on a Fourier transform microwave spectrometer equipped with laser ablation source and determined to be a dihydrogen complex. Transitions up to J = 3–2 have been measured and analyzed for four isotopologues of the complex containing ortho and para H{sub 2}. The ortho and para spin states have been included in one fit, a deviation from the typical H{sub 2} complex. Rotational constants B and C, centrifugal distortion constants Δ{sub J} and Δ{sub JK}, nuclear electric quadrupole coupling constants χ{sub aa}, χ{sub bb}, and χ{sub cc} for {sup 35}Cl and {sup 37}Cl have been fit for both spin states while nuclear spin-nuclear spin constants D{sub aa}, D{sub bb}, and D{sub cc}, and nuclear spin-rotation constant C{sub aa} have been reported for the ortho spin state. Quantum chemical calculations predict a strong bonding interaction and the strength of the complex has been related to reported χ{sub aa} and Δ{sub J} values amongst a host of comparable species, including the AgCl monomer itself. Bond lengths have been determined for Ag—Cl, Ag—H{sub 2} center-of-mass, and H—H and are reported.

Authors:
 [1]; ; ;  [2]
  1. Department of Chemistry, Missouri University of Science and Technology, 400 W. 11th St., Rolla, Missouri 65409 (United States)
  2. Department of Chemistry, Wesleyan University, 52 Lawn Avenue, Middletown, Connecticut 06459-0180 (United States)
Publication Date:
OSTI Identifier:
22308407
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOND LENGTHS; CENTER-OF-MASS SYSTEM; CHLORINE 35; CHLORINE 37; COUPLING CONSTANTS; FOURIER TRANSFORMATION; HYDROGEN; INTERACTIONS; MONOMERS; ROTATION; SILVER CHLORIDES; SPIN

Citation Formats

Grubbs, G. S., Obenchain, Daniel A., Pickett, Herbert M., and Novick, Stewart E., E-mail: snovick@wesleyan.edu. H{sub 2}—AgCl: A spectroscopic study of a dihydrogen complex. United States: N. p., 2014. Web. doi:10.1063/1.4895904.
Grubbs, G. S., Obenchain, Daniel A., Pickett, Herbert M., & Novick, Stewart E., E-mail: snovick@wesleyan.edu. H{sub 2}—AgCl: A spectroscopic study of a dihydrogen complex. United States. doi:10.1063/1.4895904.
Grubbs, G. S., Obenchain, Daniel A., Pickett, Herbert M., and Novick, Stewart E., E-mail: snovick@wesleyan.edu. Sun . "H{sub 2}—AgCl: A spectroscopic study of a dihydrogen complex". United States. doi:10.1063/1.4895904.
@article{osti_22308407,
title = {H{sub 2}—AgCl: A spectroscopic study of a dihydrogen complex},
author = {Grubbs, G. S. and Obenchain, Daniel A. and Pickett, Herbert M. and Novick, Stewart E., E-mail: snovick@wesleyan.edu},
abstractNote = {H{sub 2}—AgCl has been observed on a Fourier transform microwave spectrometer equipped with laser ablation source and determined to be a dihydrogen complex. Transitions up to J = 3–2 have been measured and analyzed for four isotopologues of the complex containing ortho and para H{sub 2}. The ortho and para spin states have been included in one fit, a deviation from the typical H{sub 2} complex. Rotational constants B and C, centrifugal distortion constants Δ{sub J} and Δ{sub JK}, nuclear electric quadrupole coupling constants χ{sub aa}, χ{sub bb}, and χ{sub cc} for {sup 35}Cl and {sup 37}Cl have been fit for both spin states while nuclear spin-nuclear spin constants D{sub aa}, D{sub bb}, and D{sub cc}, and nuclear spin-rotation constant C{sub aa} have been reported for the ortho spin state. Quantum chemical calculations predict a strong bonding interaction and the strength of the complex has been related to reported χ{sub aa} and Δ{sub J} values amongst a host of comparable species, including the AgCl monomer itself. Bond lengths have been determined for Ag—Cl, Ag—H{sub 2} center-of-mass, and H—H and are reported.},
doi = {10.1063/1.4895904},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 11,
volume = 141,
place = {United States},
year = {2014},
month = {9}
}