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A program suite for the calculation of ro-vibrational spectra of triatomic molecules

Main Author: CPC, Mendeley
Other Authors: Tennyson, Jonathan, Miller, Steven
Format: Dataset
Terbitan: Mendeley , 1989
Subjects:
Physical Chemistry
Molecular Physics
Computational Physics
Online Access: https:/data.mendeley.com/datasets/wpssbjbyzf
ctrlnum 0.17632-wpssbjbyzf.1
fullrecord <?xml version="1.0"?> <dc><creator>CPC, Mendeley</creator><title>A program suite for the calculation of ro-vibrational spectra of triatomic molecules </title><publisher>Mendeley</publisher><description>Abstract A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations - starting from a set of basis functions and electronic potential energy and dipole surfaces - of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This has been improved, to make more efficient use of vector processors and available memory, and genera... Title of program: DIPOLE Catalogue Id: ABJZ_v1_0 Nature of problem DIPOLE calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions. Versions of this program held in the CPC repository in Mendeley Data abjz_v1_0; DIPOLE; 10.1016/0010-4655(89)90074-X abjz_v2_0; DIPOLE; 10.1016/0010-4655(93)90048-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)</description><subject>Physical Chemistry</subject><subject>Molecular Physics</subject><subject>Computational Physics</subject><contributor>Tennyson, Jonathan</contributor><contributor>Miller, Steven</contributor><type>Other:Dataset</type><identifier>10.17632/wpssbjbyzf.1</identifier><rights>Computer Physics Communications Journal Licence</rights><rights>https://www.elsevier.com/about/policies/open-access-licenses/elsevier-user-license/cpc-license/</rights><relation>https:/data.mendeley.com/datasets/wpssbjbyzf</relation><date>1989-01-01T12:00:00Z</date><recordID>0.17632-wpssbjbyzf.1</recordID></dc>
format Other:Dataset
Other
author CPC, Mendeley
author2 Tennyson, Jonathan
Miller, Steven
title A program suite for the calculation of ro-vibrational spectra of triatomic molecules
publisher Mendeley
publishDate 1989
topic Physical Chemistry
Molecular Physics
Computational Physics
url https:/data.mendeley.com/datasets/wpssbjbyzf
contents Abstract A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations - starting from a set of basis functions and electronic potential energy and dipole surfaces - of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This has been improved, to make more efficient use of vector processors and available memory, and genera... Title of program: DIPOLE Catalogue Id: ABJZ_v1_0 Nature of problem DIPOLE calculates dipole transition intensities between previously calculated wavefunction for both rotational and ro-vibrational transitions. Versions of this program held in the CPC repository in Mendeley Data abjz_v1_0; DIPOLE; 10.1016/0010-4655(89)90074-X abjz_v2_0; DIPOLE; 10.1016/0010-4655(93)90048-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
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institution Universitas Islam Indragiri
affiliation onesearch.perpusnas.go.id
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institution_type library:university
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library Teknologi Pangan UNISI
library_id 2816
collection Artikel mulono
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province RIAU
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repoId IOS7969
first_indexed 2020-04-08T08:23:56Z
last_indexed 2020-04-08T08:23:56Z
recordtype dc
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