DOI: 10.1063/1.460242. Symmetry-invariant reaction-path potentials

Symmetry-invariant reaction-path potentials

10.1063/1.460242

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general method is presented for constructing a molecular potential-energy surface, based on a reaction path, which is invariant to operations of the complete nuclear permutation inversion group. The method is illustrated with a number of examples, including an approximate potential for NH+3+D2 which allows both abstraction and exchange reactions.

Bibliography

Ischtwan, J., & Collins, M. A. (1991). Symmetry-invariant reaction-path potentials. The Journal of Chemical Physics, 94(11), 7084â7097.

Authors 2

Josef Ischtwan (first)
Michael A. Collins (additional)

References 35 Referenced 29

10.1002/bbpc.19740781018 / Ber. Bunsenges. Phys. Chem. (1974)
10.1016/0009-2614(85)80560-1 / Chem. Phys. Lett. (1985)
10.1063/1.449910 / J. Chem. Phys. (1986)
10.1021/j100275a025 / J. Phys. Chem. (1986)
10.1063/1.452083 / J. Chem. Phys. (1987)
10.1063/1.454992 / J. Chem. Phys. (1988)
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10.1021/j100717a029 / J. Phys. Chem. (1970)
10.1063/1.438959 / J. Chem. Phys. (1980)
{'key': '2024021011124684700_r11'}
{'key': '2024021011124684700_r12'}
{'key': '2024021011124684700_r13'}
10.1002/qua.560280210 / Int. J. Quantum Chem. (1985)
10.1016/0009-2614(81)80381-8 / Chem. Phys. Lett. (1981)
{'key': '2024021011124684700_r16'}
{'key': '2024021011124684700_r17', 'first-page': '1152', 'year': '1897', 'journal-title': 'Akad. Wiss.'} / Akad. Wiss. (1897)
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10.1063/1.458682 / J. Chem. Phys. (1990)
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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:58 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 4:41 p.m.)
Issued	34 years, 2 months ago (June 1, 1991)
Published	34 years, 2 months ago (June 1, 1991)
Published Print	34 years, 2 months ago (June 1, 1991)

Funders 0

None

BibTeX

@article{Ischtwan_1991, title={Symmetry-invariant reaction-path potentials}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.460242}, DOI={10.1063/1.460242}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Ischtwan, Josef and Collins, Michael A.}, year={1991}, month=jun, pages={7084–7097} }

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