A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | McBride, Carl, Noya, Eva G., Vega, Carlos |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2013
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/d6j6nxgch7 |
| ctrlnum |
0.17632-d6j6nxgch7.1 |
|---|---|
| fullrecord |
<?xml version="1.0"?>
<dc><creator>CPC, Mendeley</creator><title>A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies </title><publisher>Mendeley</publisher><description>Abstract
Here we provide FORTRAN source code to facilitate the calculation of the “Noya–Vega–McBride” (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of P T and A , B and C , where P is the number of beads, T is the temperature, and A , B and C are the rotational constants for the system in question. The resulting NVM propagator calculated by the code provided can then be used to obtain the quantum rotational energy d...
Title of program: NVM
Catalogue Id: AEOA_v1_0
Nature of problem
Calculation of the NVM rotational propagator
Versions of this program held in the CPC repository in Mendeley Data
AEOA_v1_0; NVM; 10.1016/j.cpc.2012.10.025
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)</description><subject>Physical Chemistry</subject><subject>Molecular Physics</subject><subject>Computational Physics</subject><contributor>McBride, Carl</contributor><contributor>Noya, Eva G.</contributor><contributor>Vega, Carlos</contributor><type>Other:Dataset</type><identifier>10.17632/d6j6nxgch7.1</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/d6j6nxgch7</relation><date>2013-03-01T12:00:00Z</date><recordID>0.17632-d6j6nxgch7.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
CPC, Mendeley |
| author2 |
McBride, Carl Noya, Eva G. Vega, Carlos |
| title |
A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies |
| publisher |
Mendeley |
| publishDate |
2013 |
| topic |
Physical Chemistry Molecular Physics Computational Physics |
| url |
https:/data.mendeley.com/datasets/d6j6nxgch7 |
| contents |
Abstract
Here we provide FORTRAN source code to facilitate the calculation of the “Noya–Vega–McBride” (NVM) rotational propagator for asymmetric tops [E.G. Noya, C. Vega, C. McBride, J. Chem. Phys. 134 (2011) 054117] for a given value of P T and A , B and C , where P is the number of beads, T is the temperature, and A , B and C are the rotational constants for the system in question. The resulting NVM propagator calculated by the code provided can then be used to obtain the quantum rotational energy d...
Title of program: NVM
Catalogue Id: AEOA_v1_0
Nature of problem
Calculation of the NVM rotational propagator
Versions of this program held in the CPC repository in Mendeley Data
AEOA_v1_0; NVM; 10.1016/j.cpc.2012.10.025
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) |
| id |
IOS7969.0.17632-d6j6nxgch7.1 |
| 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 |
2020-04-08T08:21:55Z |
| last_indexed |
2020-04-08T08:21:55Z |
| recordtype |
dc |
| _version_ |
1686587557549178880 |
| score |
17.538404 |