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Title:Improved Semi-experimental Equilibrium Structure Determination And Theoretical Prediction Of Hydrazoic Acid (hn3)
Author(s):Owen, Andrew N.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Stanton, John F.; Esselman, Brian J.; Sahoo, Nitai P
Subject(s):Comparing theory and experiment
Abstract:We conducted multiple high-level \textit{ab initio} calculations to obtain improved semi-experimental equilibrium structures ($r_{e}$$^{SE}$) of hydrazoic acid (\chem{HN_3}) using previously reported experimental data and to obtain improved, purely theoretical predictions of the structure. For the $r_{e}$$^{SE}$ structures, we used the isotopologue-dependent vibrational corrections to the ground rotational constants obtained from anharmonic VPT2 calculations at CCSD(T) using cc-pV$X$Z and cc-pCV$X$Z basis sets (where $X = D, T, Q, 5$), as well as the isotopologue-dependent electron-mass corrections at the same level of theory, to carry out nonlinear least-squares fits of the experimentally determined rotational constants for all but two of the \chem{HN_3} isotopologues. The extent of corrections that were calculated allowed for extrapolation of the $r_{e}$$^{SE}$ structure to the complete basis set limit. To achieve an improved theoretical prediction, we obtained a CCSD(T)/cc-pCV6Z optimization and included corrections for extrapolation to the complete basis set limit, for effects of electron correlation, for relativistic effects, and for the Born-Oppenheimer approximation. The parameters of the resulting theoretical structure agrees to within the $2\sigma$ uncertainties of the $r_{e}$$^{SE}$.
Issue Date:2021-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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