DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Tennyson, Jonathan, Kostin, Maxim A., Barletta, Paolo, Harris, Gregory J., Polyansky, Oleg L., Ramanlal, Jayesh, Zobov, Nikolai F. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2004
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/tx6pgdyff7 |
| ctrlnum |
0.17632-tx6pgdyff7.1 |
|---|---|
| fullrecord |
<?xml version="1.0"?>
<dc><creator>CPC, Mendeley</creator><title>DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules </title><publisher>Mendeley</publisher><description>Abstract
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ...
Title of program: ROTLEV3B
Catalogue Id: ADAM_v2_0 [ADTD]
Nature of problem
ROTLEV3B performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in symmetrised Radau coordinates using a bisector embedding [2].
Versions of this program held in the CPC repository in Mendeley Data
adam_v1_0; ROTLEV3B; 10.1016/0010-4655(94)00139-S
adam_v2_0; ROTLEV3B; 10.1016/j.cpc.2003.10.003
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>Kostin, Maxim A.</contributor><contributor>Barletta, Paolo</contributor><contributor>Harris, Gregory J.</contributor><contributor>Polyansky, Oleg L.</contributor><contributor>Ramanlal, Jayesh</contributor><contributor>Zobov, Nikolai F.</contributor><type>Other:Dataset</type><identifier>10.17632/tx6pgdyff7.1</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/tx6pgdyff7</relation><date>2004-11-01T12:00:00Z</date><recordID>0.17632-tx6pgdyff7.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
CPC, Mendeley |
| author2 |
Tennyson, Jonathan Kostin, Maxim A. Barletta, Paolo Harris, Gregory J. Polyansky, Oleg L. Ramanlal, Jayesh Zobov, Nikolai F. |
| title |
DVR3D: a program suite for the calculation of rotation–vibration spectra of triatomic molecules |
| publisher |
Mendeley |
| publishDate |
2004 |
| topic |
Physical Chemistry Molecular Physics Computational Physics |
| url |
https:/data.mendeley.com/datasets/tx6pgdyff7 |
| contents |
Abstract
The DVR3D program suite calculates energy levels, wavefunctions, and where appropriate dipole transition moments, for rotating and vibrating triatomic molecules. Potential energy and, where necessary, dipole surfaces must be provided. Expectation values of geometrically defined functions can be calculated, a feature which is particularly useful for fitting potential energy surfaces. The programs use an exact (within the Born–Oppenheimer approximation) Hamiltonian and offer a choice of Jacobi ...
Title of program: ROTLEV3B
Catalogue Id: ADAM_v2_0 [ADTD]
Nature of problem
ROTLEV3B performs the second step in a two-step variational calculation for the bound ro-vibrational levels of a triatomic system represented in symmetrised Radau coordinates using a bisector embedding [2].
Versions of this program held in the CPC repository in Mendeley Data
adam_v1_0; ROTLEV3B; 10.1016/0010-4655(94)00139-S
adam_v2_0; ROTLEV3B; 10.1016/j.cpc.2003.10.003
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019) |
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IOS7969.0.17632-tx6pgdyff7.1 |
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Universitas Islam Indragiri |
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onesearch.perpusnas.go.id |
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804 |
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library:university library |
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Teknologi Pangan UNISI |
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2816 |
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Artikel mulono |
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7969 |
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INDRAGIRI HILIR |
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RIAU |
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1 |
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IOS7969 |
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2020-04-08T08:33:31Z |
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2020-04-08T08:33:31Z |
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1686587852409798656 |
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17.538404 |