Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Romanowski, Hubert, Ratner, Mark A., Gerber, R.B. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1988
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/rfw2pcpg9v |
| ctrlnum |
0.17632-rfw2pcpg9v.1 |
|---|---|
| fullrecord |
<?xml version="1.0"?>
<dc><creator>CPC, Mendeley</creator><title>Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2 </title><publisher>Mendeley</publisher><description>Abstract
An inversion procedure for obtaining a local stretching/bending three-mode potential for the CO_2molecule is outlined, and a FORTRAN program for implementing this procedure is presented. The technique is a general one, and should be applicable to any small molecule for which adequate vibration/rotation spectroscopic data are available. The potential surface is obtained in two steps: first, an approximate surface is obtained using the vibrational self-consistent-field scheme to generalize th...
Title of program: RKRINV
Catalogue Id: ABDR_v1_0
Nature of problem
The inversion of vibrational-rotational energies to obtain potential energy surface for polyatomic molecule is described. The method described is the first non-fitting one which gives unique potential surface from experimental data.
Versions of this program held in the CPC repository in Mendeley Data
ABDR_v1_0; RKRINV; 10.1016/0010-4655(88)90069-0
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>Romanowski, Hubert</contributor><contributor>Ratner, Mark A.</contributor><contributor>Gerber, R.B.</contributor><type>Other:Dataset</type><identifier>10.17632/rfw2pcpg9v.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/rfw2pcpg9v</relation><date>1988-01-01T12:00:00Z</date><recordID>0.17632-rfw2pcpg9v.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
CPC, Mendeley |
| author2 |
Romanowski, Hubert Ratner, Mark A. Gerber, R.B. |
| title |
Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: An inversion method applied to CO2 |
| publisher |
Mendeley |
| publishDate |
1988 |
| topic |
Physical Chemistry Molecular Physics Computational Physics |
| url |
https:/data.mendeley.com/datasets/rfw2pcpg9v |
| contents |
Abstract
An inversion procedure for obtaining a local stretching/bending three-mode potential for the CO_2molecule is outlined, and a FORTRAN program for implementing this procedure is presented. The technique is a general one, and should be applicable to any small molecule for which adequate vibration/rotation spectroscopic data are available. The potential surface is obtained in two steps: first, an approximate surface is obtained using the vibrational self-consistent-field scheme to generalize th...
Title of program: RKRINV
Catalogue Id: ABDR_v1_0
Nature of problem
The inversion of vibrational-rotational energies to obtain potential energy surface for polyatomic molecule is described. The method described is the first non-fitting one which gives unique potential surface from experimental data.
Versions of this program held in the CPC repository in Mendeley Data
ABDR_v1_0; RKRINV; 10.1016/0010-4655(88)90069-0
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019) |
| id |
IOS7969.0.17632-rfw2pcpg9v.1 |
| institution |
Universitas Islam Indragiri |
| affiliation |
onesearch.perpusnas.go.id |
| institution_id |
804 |
| institution_type |
library:university library |
| library |
Teknologi Pangan UNISI |
| library_id |
2816 |
| collection |
Artikel mulono |
| repository_id |
7969 |
| city |
INDRAGIRI HILIR |
| province |
RIAU |
| shared_to_ipusnas_str |
1 |
| repoId |
IOS7969 |
| first_indexed |
2020-04-08T08:23:56Z |
| last_indexed |
2020-04-08T08:23:56Z |
| recordtype |
dc |
| _version_ |
1686587570744459264 |
| score |
17.538404 |