On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations

The evaluation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations is discussed. It was supposed that the needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stret...

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Main Authors:	MILJENKO PERIĆ, JELENA RADIĆ-PERIĆ, MILAN V. SENĆANSKI
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2011-04-01
Series:	Journal of the Serbian Chemical Society
Subjects:	partition functions triatomic molecules large-amplitude bending
Online Access:	http://www.shd.org.rs/JSCS/Vol76/No4/08_4940_4141.pdf

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spelling	doaj-6e0ad3b1f0874d3badcfd53f9017a0f52020-11-24T20:46:23ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51392011-04-01764539555On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrationsMILJENKO PERIĆJELENA RADIĆ-PERIĆMILAN V. SENĆANSKIThe evaluation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations is discussed. It was supposed that the needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stretching modes and the interplay between bending motions and rotations. An appropriate scheme for variational computation of the energy levels is developed.http://www.shd.org.rs/JSCS/Vol76/No4/08_4940_4141.pdfpartition functionstriatomic moleculeslarge-amplitude bending
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	MILJENKO PERIĆ JELENA RADIĆ-PERIĆ MILAN V. SENĆANSKI
spellingShingle	MILJENKO PERIĆ JELENA RADIĆ-PERIĆ MILAN V. SENĆANSKI On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations Journal of the Serbian Chemical Society partition functions triatomic molecules large-amplitude bending
author_facet	MILJENKO PERIĆ JELENA RADIĆ-PERIĆ MILAN V. SENĆANSKI
author_sort	MILJENKO PERIĆ
title	On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations
title_short	On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations
title_full	On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations
title_fullStr	On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations
title_full_unstemmed	On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations
title_sort	on the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations
publisher	Serbian Chemical Society
series	Journal of the Serbian Chemical Society
issn	0352-5139
publishDate	2011-04-01
description	The evaluation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations is discussed. It was supposed that the needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stretching modes and the interplay between bending motions and rotations. An appropriate scheme for variational computation of the energy levels is developed.
topic	partition functions triatomic molecules large-amplitude bending
url	http://www.shd.org.rs/JSCS/Vol76/No4/08_4940_4141.pdf
work_keys_str_mv	AT miljenkoperic ontherelationshipbetweenmolecularspectroscopyandstatisticalmechanicscalculationofpartitionfunctionsfortriatomicmoleculesundergoinglargeamplitudebendingvibrations AT jelenaradicperic ontherelationshipbetweenmolecularspectroscopyandstatisticalmechanicscalculationofpartitionfunctionsfortriatomicmoleculesundergoinglargeamplitudebendingvibrations AT milanvsencanski ontherelationshipbetweenmolecularspectroscopyandstatisticalmechanicscalculationofpartitionfunctionsfortriatomicmoleculesundergoinglargeamplitudebendingvibrations
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On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functionsfor triatomic molecules undergoing large-amplitude bending vibrations

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