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Title: Pseudo-equilibrium geometry of HNO determined by an E-Band CP-FTmmW spectrometer

Abstract

An E-Band (60–90 GHz) chirped-pulse Fourier transform millimeter-wave spectrometer has been constructed for eventual kinetics and dynamics studies. The performance of the spectrometer is demonstrated with the molecule nitroxyl (HNO). Using the new spectrometer and by passing isotopically labelled methyl nitrite (CH3ONO) through a pyrolysis nozzle, the spectra of minor isotopologues of HNO have been obtained. The observations on the isotopologues identified here, H15NO, HN18O, and D15NO, have been combined with the earlier isotopic observations, HNO and DNO, to create a global rm(1) HNO geometry that approximates an equilibrium structure. Furthermore, the results are compared to high-level ab initio calculations.

Authors:
 [1]; ORCiD logo [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Chemical Sciences, Geosciences, and Biosciences Division; USDOE
OSTI Identifier:
1389650
Alternate Identifier(s):
OSTI ID: 1397663
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 680; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chirped-Pulse; HNO; Methyl Nitrite; Millimeter Wave; Nitroxyl; Pyrolysis; Rotational Spectroscopy

Citation Formats

Zaleski, Daniel P., and Prozument, Kirill. Pseudo-equilibrium geometry of HNO determined by an E-Band CP-FTmmW spectrometer. United States: N. p., 2017. Web. https://doi.org/10.1016/j.cplett.2017.05.040.
Zaleski, Daniel P., & Prozument, Kirill. Pseudo-equilibrium geometry of HNO determined by an E-Band CP-FTmmW spectrometer. United States. https://doi.org/10.1016/j.cplett.2017.05.040
Zaleski, Daniel P., and Prozument, Kirill. Tue . "Pseudo-equilibrium geometry of HNO determined by an E-Band CP-FTmmW spectrometer". United States. https://doi.org/10.1016/j.cplett.2017.05.040. https://www.osti.gov/servlets/purl/1389650.
@article{osti_1389650,
title = {Pseudo-equilibrium geometry of HNO determined by an E-Band CP-FTmmW spectrometer},
author = {Zaleski, Daniel P. and Prozument, Kirill},
abstractNote = {An E-Band (60–90 GHz) chirped-pulse Fourier transform millimeter-wave spectrometer has been constructed for eventual kinetics and dynamics studies. The performance of the spectrometer is demonstrated with the molecule nitroxyl (HNO). Using the new spectrometer and by passing isotopically labelled methyl nitrite (CH3ONO) through a pyrolysis nozzle, the spectra of minor isotopologues of HNO have been obtained. The observations on the isotopologues identified here, H15NO, HN18O, and D15NO, have been combined with the earlier isotopic observations, HNO and DNO, to create a global rm(1) HNO geometry that approximates an equilibrium structure. Furthermore, the results are compared to high-level ab initio calculations.},
doi = {10.1016/j.cplett.2017.05.040},
journal = {Chemical Physics Letters},
number = C,
volume = 680,
place = {United States},
year = {2017},
month = {5}
}

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Works referencing / citing this record:

Automated assignment of rotational spectra using artificial neural networks
journal, September 2018

  • Zaleski, Daniel P.; Prozument, Kirill
  • The Journal of Chemical Physics, Vol. 149, Issue 10
  • DOI: 10.1063/1.5037715