Zobrazeno 1 - 10
of 40
pro vyhledávání: '"Alan D. Isaacson"'
Autor:
Alan D. Isaacson
Publikováno v:
The Journal of Chemical Physics. 117:8778-8786
Accurate rovibrational levels for HCN up to 24 349 cm−1 above the bottom of the vibrational well and vibrational levels at the saddle point of the HCN/HNC isomerization reaction up to 32 809 cm−1 above the saddle point have been computed and used
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e038d4b6264749c1a8ba7b94aad70aed
https://doi.org/10.1063/1.1513460
https://doi.org/10.1063/1.1513460
Autor:
Alan D. Isaacson
Publikováno v:
The Journal of Chemical Physics. 108:9978-9986
This paper compares different methods for removing resonanceeffects from second-order perturbation theory calculations of vibrational energies in a variety of systems containing from two to six modes. Both the recently proposed method of Kuhler et al
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::396fa2c84a0d1b15639d8d1eea2ee862
https://doi.org/10.1063/1.476496
https://doi.org/10.1063/1.476496
Autor:
Alan D. Isaacson, Boonchuan Immaraporn
Publikováno v:
The Journal of Physical Chemistry A. 102:181-187
To model proton transfer in biological systems, we consider a modified H5O2+ system, in which each of the two outermost hydrogens (H*) is assigned a large mass in order to represent a backbone. For...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2aeca8d5cfe0c28584df852b81485bf7
https://doi.org/10.1021/jp972722r
https://doi.org/10.1021/jp972722r
Autor:
Alan D. Isaacson
Publikováno v:
The Journal of Chemical Physics. 107:3832-3839
Recent ab initio information of Kraka and Dunning on the reaction OH+H2→H2O+H is used to construct a potential energy surface in the vicinity of the reaction path. The resultant energy surface reproduces the ab initio reactant and product propertie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::415628d9e2653f2d6979d4af3c8a25b2
https://doi.org/10.1063/1.474742
https://doi.org/10.1063/1.474742
Publikováno v:
The Journal of Chemical Physics. 104:4664-4671
This paper presents a way of improving second‐order perturbation theory calculations by summing contributions of uncoupled excitations to infinite order. For problems involving molecular vibrations, the new theory is shown to give similar results t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f839ea8f82ebe63250bb9fecb738ae21
https://doi.org/10.1063/1.471161
https://doi.org/10.1063/1.471161
Autor:
Alan D. Isaacson, Shu‐Chin Hung
Publikováno v:
The Journal of Chemical Physics. 101:3928-3935
Recent ab initio information of Kraka and Dunning on the saddle point region for the reaction OH+H2→H2O+H is used to construct an anharmonic potential energy surface valid near the saddle point. Anharmonic vibrational energy levels involving the bo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4f8b7dfbb58996b85cc1c61ca461c59
https://doi.org/10.1063/1.467511
https://doi.org/10.1063/1.467511
Autor:
Gillian C. Lynch, Gene C. Hancock, Yi Ping Liu, Alan D. Isaacson, Rozeanne Steckler, Tomi Joseph, Bruce C. Garrett, Vasilios S. Melissas, Àngels González-Lafont, Da hong Lu, Thanh N. Truong, James J.P. Stewart, Donald G. Truhlar, Sachchida N. Rai
Publikováno v:
Computer Physics Communications. 75:143-159
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 potentia
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d5a685c693790308c1992a6d5bd671b
https://doi.org/10.1016/0010-4655(93)90172-9
https://doi.org/10.1016/0010-4655(93)90172-9
Publikováno v:
The Journal of Physical Chemistry. 97:1765-1769
Thc energetics of proton transfer in the (H 3 CH---CH 3 ) - complex, which is one stage in the gas-phase reaction CH4+CH 3 - →CH 3 - +CH 4 , have been investigated with ab initio calculations employing a 4-31G basis. The minimum-energy reaction pat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d99515b26a6612a3907cb4a62e873558
https://doi.org/10.1021/j100111a010
https://doi.org/10.1021/j100111a010
Autor:
Alan D. Isaacson, Rozeanne Steckler, Gene C. Hancock, Vasilios S. Melissas, Da hong Lu, Donald G. Truhlar, Tomi Joseph, Bruce C. Garrett, Sachchida N. Rai, Yi Ping Liu, Gillian C. Lynch, Thanh N. Truong, Jack G. Lauderdale
Publikováno v:
Computer Physics Communications. 71:235-262
POLYRATE is a computer program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases). Version 1.1 was submitted to the CPC Program Library in 1987, and version 4.0.1 was submitted in 1992.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5084d341672264562f108c1683ce26c
https://doi.org/10.1016/0010-4655(92)90012-n
https://doi.org/10.1016/0010-4655(92)90012-n
Autor:
Alan D. Isaacson
Publikováno v:
The Journal of Physical Chemistry. 96:531-537
Two new potential energy surfaces for modelling the dynamics of the reaction OH + H 2 → H 2 O + H are presented.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9420432f9f473faa3eca6df49900ae32
https://doi.org/10.1021/j100181a008
https://doi.org/10.1021/j100181a008