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The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry.

Record Type:	Electronic resources : Monograph/item
Title/Author:	The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry./
Author:	Zdanovskaia, Maria A.
Description:	1 online resource (665 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 83-09, Section: B.
Contained By:	Dissertations Abstracts International83-09B.
Subject:	Chemistry. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28965530click for full text (PQDT)
ISBN:	9798790650321

The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry.
Zdanovskaia, Maria A.

The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry. - 1 online resource (665 pages)

Source: Dissertations Abstracts International, Volume: 83-09, Section: B.

Thesis (Ph.D.)--The University of Wisconsin - Madison, 2022.

Includes bibliographical references

The proper analysis of rotational spectra can provide insight into a variety of molecular properties, such as its structure, energy separations between vibrational states, and quantum-mechanical phenomena, such as coupling, to a high degree of accuracy and precision. Data acquired from the analysis can be used as benchmarks for computational chemistry, as well as in the experimental determination of related molecular properties. At the same time, high-level calculations can be used to support the experimental analysis. Additionally, most extraterrestrial molecular identifications are achieved using radioastronomy and require precise laboratory rotational spectroscopy measurements. The work presented in this dissertation details the gas-phase rotational spectral analysis of several molecules containing nitrogen (e.g., 1,2,3-triazole, benzonitrile, phenyl isocyanide, cyanobutadiene) and two nitrogen-less molecules. Some of these species' rotational spectra are studied for the first time and all works provide improved data for use with observational extraterrestrial data. Molecular properties gleaned include highly accurate and precise semi-experimental equilibrium structures, structural comparisons between benzonitrile and phenyl isocyanide, highly precise energy separations between vibrational states, vibrational-state term energies, coupling terms, and anharmonicity constants.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798790650321Subjects--Topical Terms:

516420
Chemistry.
Subjects--Index Terms:

Astrochemical interestIndex Terms--Genre/Form:

542853
Electronic books.

The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry.
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245 1 4 $a The Study of Nitrogen-Containing Molecules of Astrochemical Importance Using Rotational Spectroscopy and Computational Chemistry.
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500 $a Source: Dissertations Abstracts International, Volume: 83-09, Section: B.
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502 $a Thesis (Ph.D.)--The University of Wisconsin - Madison, 2022.
504 $a Includes bibliographical references
520 $a The proper analysis of rotational spectra can provide insight into a variety of molecular properties, such as its structure, energy separations between vibrational states, and quantum-mechanical phenomena, such as coupling, to a high degree of accuracy and precision. Data acquired from the analysis can be used as benchmarks for computational chemistry, as well as in the experimental determination of related molecular properties. At the same time, high-level calculations can be used to support the experimental analysis. Additionally, most extraterrestrial molecular identifications are achieved using radioastronomy and require precise laboratory rotational spectroscopy measurements. The work presented in this dissertation details the gas-phase rotational spectral analysis of several molecules containing nitrogen (e.g., 1,2,3-triazole, benzonitrile, phenyl isocyanide, cyanobutadiene) and two nitrogen-less molecules. Some of these species' rotational spectra are studied for the first time and all works provide improved data for use with observational extraterrestrial data. Molecular properties gleaned include highly accurate and precise semi-experimental equilibrium structures, structural comparisons between benzonitrile and phenyl isocyanide, highly precise energy separations between vibrational states, vibrational-state term energies, coupling terms, and anharmonicity constants.
533 $a Electronic reproduction. $b Ann Arbor, Mich. : $c ProQuest, $d 2023
538 $a Mode of access: World Wide Web
650 4 $a Chemistry. $3 516420
650 4 $a Computational chemistry. $3 3350019
653 $a Astrochemical interest
653 $a Coriolis coupling
653 $a Darling-Dennison coupling
653 $a Rotational spectroscopy
653 $a Semi-experimental equilibrium structure
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710 2 $a The University of Wisconsin - Madison. $b Chemistry. $3 2049906
773 0 $t Dissertations Abstracts International $g 83-09B.
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28965530 $z click for full text (PQDT)