THE PRECISE EQUILIBRIUM STRUCTURE DETERMINATION OF CHLOROBENZENE (C6H5Cl) BY ROTATIONAL SPECTROSCOPY

Schuler, Natalie A.

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https://hdl.handle.net/2142/116690 Copy

Description

Title

THE PRECISE EQUILIBRIUM STRUCTURE DETERMINATION OF CHLOROBENZENE (C6H5Cl) BY ROTATIONAL SPECTROSCOPY

Author(s)

Schuler, Natalie A.

Contributor(s)

McMahon, Robert J.; Woods, R. Claude; McCarthy, Michael C; Stanton, John F.; Changala, Bryan ; Zdanovskaia, Maria ; Esselman, Brian J. ; Dorman, P. Matisha

Issue Date

2022-06-20

Keyword(s)

Structure determination

Abstract

The rotational spectra of over 30 isotopologues of chlorobenzene (C$_6$H$_5$Cl, \textit{C}$_{2v}$) have been collected over portions of the 2 – 360 GHz frequency region. The transitions of these isotopologues were least-squares fit to complete sextic Hamiltonians with the support of computationally predicted spectroscopic constants. The resultant rotational constants of all available isotopologues, alongside high-level computational corrections for vibration-rotation interaction and electron-mass distribution, were used to determine a highly precise semi-experimental equilibrium (\textit{r}$_{e}$$^\text{SE}$) structure of chlorobenzene. Finally, advanced quantum mechanical calculations were performed at the CCSD(T)/cc-pCV5Z level to compare to the experimental results. Analysis of the chlorobenzene \textit{r}$_{e}$$^\text{SE}$ structure will provide insight into the limitations of molecular structure determination when some atoms lie close to (or directly on) principal axes, a difficulty observed in previous molecular structure determinations.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Handle URL

https://hdl.handle.net/2142/116690

Copyright and License Information

Copyright 2022 held by the authors

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