MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Hu, Wei-Ping, Lynch, Gillian C., Liu, Yi-Ping, Rossi, Ivan, Stewart, James J.P., Steckler, Rozeanne, Garrett, Bruce C., Isaacson, Alan D., Lu, Da-hong, Melissas, Vasilios S., Truhlar, Donald G. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1995
|
| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/j2b66f5djg |
| ctrlnum |
0.17632-j2b66f5djg.1 |
|---|---|
| fullrecord |
<?xml version="1.0"?>
<dc><creator>CPC, Mendeley</creator><title>MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants </title><publisher>Mendeley</publisher><description>Abstract
MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Variational transition states are found by a one-dimensional search of generalized-transition...
Title of program: MORATE, version 6.5/P6.5-M5.05mn
Catalogue Id: ACLM_v2_0 [ADBO]
Nature of problem
The program calculates chemical reaction rate coefficients for uni- molecular or bimolecular gas-phase reactions. Rate constants can be computed for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational and other vibrational modes in thermal equilibrium.
Versions of this program held in the CPC repository in Mendeley Data
ACLM_v1_0; MORATE version 4.5/P4.5-M5.03; 10.1016/0010-4655(93)90172-9
ACLM_v2_0; MORATE, version 6.5/P6.5-M5.05mn; 10.1016/0010-4655(95)00038-H
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>Hu, Wei-Ping</contributor><contributor>Lynch, Gillian C.</contributor><contributor>Liu, Yi-Ping</contributor><contributor>Rossi, Ivan</contributor><contributor>Stewart, James J.P.</contributor><contributor>Steckler, Rozeanne</contributor><contributor>Garrett, Bruce C.</contributor><contributor>Isaacson, Alan D.</contributor><contributor>Lu, Da-hong</contributor><contributor>Melissas, Vasilios S.</contributor><contributor>Truhlar, Donald G.</contributor><type>Other:Dataset</type><identifier>10.17632/j2b66f5djg.1</identifier><rights>CPC_SPECIAL</rights><rights/><relation>https:/data.mendeley.com/datasets/j2b66f5djg</relation><date>1995-08-01T11:00:00Z</date><recordID>0.17632-j2b66f5djg.1</recordID></dc>
|
| format |
Other:Dataset Other |
| author |
CPC, Mendeley |
| author2 |
Hu, Wei-Ping Lynch, Gillian C. Liu, Yi-Ping Rossi, Ivan Stewart, James J.P. Steckler, Rozeanne Garrett, Bruce C. Isaacson, Alan D. Lu, Da-hong Melissas, Vasilios S. Truhlar, Donald G. |
| title |
MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants |
| publisher |
Mendeley |
| publishDate |
1995 |
| topic |
Physical Chemistry Molecular Physics Computational Physics |
| url |
https:/data.mendeley.com/datasets/j2b66f5djg |
| contents |
Abstract
MORATE (Molecular Orbital RATE calculations) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Variational transition states are found by a one-dimensional search of generalized-transition...
Title of program: MORATE, version 6.5/P6.5-M5.05mn
Catalogue Id: ACLM_v2_0 [ADBO]
Nature of problem
The program calculates chemical reaction rate coefficients for uni- molecular or bimolecular gas-phase reactions. Rate constants can be computed for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational and other vibrational modes in thermal equilibrium.
Versions of this program held in the CPC repository in Mendeley Data
ACLM_v1_0; MORATE version 4.5/P4.5-M5.03; 10.1016/0010-4655(93)90172-9
ACLM_v2_0; MORATE, version 6.5/P6.5-M5.05mn; 10.1016/0010-4655(95)00038-H
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) |
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IOS7969.0.17632-j2b66f5djg.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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Teknologi Pangan UNISI |
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2816 |
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RIAU |
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1 |
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2020-04-08T08:27:38Z |
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2020-04-08T08:27:38Z |
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dc |
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1686587741373988864 |
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17.538404 |