MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of t...
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| Published in | Computer physics communications Vol. 75; no. 1; pp. 143 - 159 |
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| Main Authors | , , , , , , , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
1993
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| Online Access | Get full text |
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| Abstract | We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The computer program is conveniently interfaced package consisting of the POLYRATE program, version 4.5.1, for dynamical rate calculations, and the MOPAC program, version 5.03, for semiempirical electronic structure computations. All semiempirical methods available in MOPAC, in particular MINDO/3, MNDO, AM1, and PM3, can be called on to calculate the potential and gradient. Higher derivatives of the potential are obtained by numerical derivatives of the gradient. Variational transition states are found by a one-dimensional search of generalized-transition-state dividing surfaces perpendicular to the minimum-energy path, and tunneling probabilities are evaluated by numerical quadrature. |
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| AbstractList | We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The computer program is a conveniently interfaced package consisting of the POLYRATE program, version 4.5.1, for dynamical rate calculations, and the MOPAC program, version 5.03, for semiempirical electronic structure computations. All semiempirical methods available in MOPAC, in particular MINDO/3, MNDO, AM1, and PM3, can be called on to calculate the potential and gradient. Higher derivatives of the potential are obtained by numerical derivatives of the gradient. Variational transition states are found by a one-dimensional search of generalized-transition-state dividing surfaces perpendicular to the minimum-energy path, and tunneling probabilities are evaluated by numerical quadrature. We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The potential energies, gradients, and higher derivatives of the potential are calculated whenever needed by semiempirical molecular orbital theory without the intermediary of a global or semiglobal fit. The dynamical methods used are conventional or variational transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. The computer program is conveniently interfaced package consisting of the POLYRATE program, version 4.5.1, for dynamical rate calculations, and the MOPAC program, version 5.03, for semiempirical electronic structure computations. All semiempirical methods available in MOPAC, in particular MINDO/3, MNDO, AM1, and PM3, can be called on to calculate the potential and gradient. Higher derivatives of the potential are obtained by numerical derivatives of the gradient. Variational transition states are found by a one-dimensional search of generalized-transition-state dividing surfaces perpendicular to the minimum-energy path, and tunneling probabilities are evaluated by numerical quadrature. |
| Author | Isaacson, Alan D. Lu, Da-hong Truong, Thanh N. Steckler, Rozeanne Gonzalez-Lafont, Angels Stewart, James J.P. Truhlar, Donald G. Garrett, Bruce C. Joseph, Tomi Rai, Sachchida N. Liu, Yi-Ping Melissas, Vasilios S. Lynch, Gillian C. Hancock, Gene C. |
| Author_xml | – sequence: 1 givenname: Thanh N. surname: Truong fullname: Truong, Thanh N. organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 2 givenname: Da-hong surname: Lu fullname: Lu, Da-hong organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 3 givenname: Gillian C. surname: Lynch fullname: Lynch, Gillian C. organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 4 givenname: Yi-Ping surname: Liu fullname: Liu, Yi-Ping organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 5 givenname: Vasilios S. surname: Melissas fullname: Melissas, Vasilios S. organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 6 givenname: James J.P. surname: Stewart fullname: Stewart, James J.P. organization: Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921-2512, USA – sequence: 7 givenname: Rozeanne surname: Steckler fullname: Steckler, Rozeanne organization: San Diego Supercomputer Center, P.O. Box 85608, San Diego, CA 92186-9784, USA – sequence: 8 givenname: Bruce C. surname: Garrett fullname: Garrett, Bruce C. organization: Molecular Science Research Center, Battelle Pacific Northwest Laboratories, Richland, WA 99352, USA – sequence: 9 givenname: Alan D. surname: Isaacson fullname: Isaacson, Alan D. organization: Department of Chemistry, Miami University, Oxford, OH 45056, USA – sequence: 10 givenname: Angels surname: Gonzalez-Lafont fullname: Gonzalez-Lafont, Angels organization: Unidad Quimica Fisica, Departamento Quimica, Universidad Autonoma de Barcelona, Bellaterra 08193, Barcelona, Spain – sequence: 11 givenname: Sachchida N. surname: Rai fullname: Rai, Sachchida N. organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 12 givenname: Gene C. surname: Hancock fullname: Hancock, Gene C. organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 13 givenname: Tomi surname: Joseph fullname: Joseph, Tomi organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA – sequence: 14 givenname: Donald G. surname: Truhlar fullname: Truhlar, Donald G. organization: Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA |
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| Snippet | We present a computer program, MORATE (Molecular Orbital RATE calculations), for direct dynamics calculations of unimolecular and bimolecular rate constants of... |
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| StartPage | 143 |
| Title | MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory |
| URI | https://dx.doi.org/10.1016/0010-4655(93)90172-9 https://search.proquest.com/docview/26085252 |
| Volume | 75 |
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