THE ROTATIONAL SPECTRUM OF 1,1-DIIODOETHANE AND NUCLEAR QUADRUPOLE COUPLING DUE TO THE PRESENCE OF TWO IODINE NUCLEI

Carrillo, Michael J.

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https://hdl.handle.net/2142/107703 Copy

Description

Title

THE ROTATIONAL SPECTRUM OF 1,1-DIIODOETHANE AND NUCLEAR QUADRUPOLE COUPLING DUE TO THE PRESENCE OF TWO IODINE NUCLEI

Author(s)

Carrillo, Michael J.

Contributor(s)

Endo, Yasuki ; Lin, Wei

Issue Date

23-Jun-20

Keyword(s)

Structure determination

Abstract

Only a few molecules with two iodine atoms have been studied using rotational spectroscopy probably due to the complex hyperfine splitting structure arising from the presence of two iodine nuclei. We report the high resolution rotational spectroscopic observation of the 1,1-diiodoethane for the first time. The spectrum was observed at 11-18 GHz frequency range in a jet-pulsed cavity-based Fourier transform microwave spectrometer. The observed transition frequencies were analyzed to yield the rotational constants, centrifugal distortion constants, the nuclear quadrupole coupling constants, and nuclear-spin rotation constants. The analysis was aided by quantum chemical calculations. Ab initio calculations were carried out at the CCSD(T) level along with the aug-cc-pVTZ-pp basis set, in order to help predict the molecular geometry. A single point calculation at MP2 level was performed to calculate the hyperfine parameters.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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http://hdl.handle.net/2142/107703

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