DOI: 10.1063/1.446996. Locating transition states

10.1063/1.446996

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A previously reported method for locating saddle points on multidimensional surfaces by a combination of aspects of the conjugate gradients method and the quasi-Newton minimization method is now described with modifications to make it more robust. A number of model potentials from the literature and some ab initio molecular potential energy surfaces are used for test and comparison purposes.

Bibliography

Bell, S., & Crighton, J. S. (1984). Locating transition states. The Journal of Chemical Physics, 80(6), 2464â2475.

Authors 2

Stephen Bell (first)
James S. Crighton (additional)

References 30 Referenced 219

{'key': '2024021000352781600_r1'}
10.1093/comjnl/13.2.185 / Comput. J. (1970)
{'key': '2024021000352781600_r3'}
{'key': '2024021000352781600_r4', 'first-page': '225', 'volume': '13', 'year': '1979', 'journal-title': 'Int. J. Quantum Chem. S'} / Int. J. Quantum Chem. S (1979)
10.1063/1.1679294 / J. Chem. Phys. (1973)
10.1063/1.1679454 / J. Chem. Phys. (1973)
10.1016/0009-2614(80)85361-9 / Chem. Phys. Lett. (1980)
10.1016/0166-1280(82)80095-X / J. Mol. Struct. (1982)
10.1016/0009-2614(77)80574-5 / Chem. Phys. Lett. (1977)
10.1021/ja00763a011 / J. Am. Chem. Soc. (1972)
10.1016/0009-2614(77)80099-7 / Chem. Phys. Lett. (1977)
10.1093/comjnl/13.4.418 / Comput. J. (1970)
10.1016/0009-2614(75)85665-X / Chem. Phys. Lett. (1975)
{'key': '2024021000352781600_r14', 'first-page': '75', 'volume': '55', 'year': '1979', 'journal-title': 'Theoret. Chim. Acta'} / Theoret. Chim. Acta (1979)
10.1002/anie.198000013 / Angew. Chem. (1980)
10.1063/1.442352 / J. Chem. Phys. (1981)
{'key': '2024021000352781600_r17'}
10.1021/ja00504a009 / J. Am. Chem. Soc. (1979)
10.1088/0022-3719/7/5/009 / J. Phys. C (1974)
10.1016/0009-2614(81)85120-2 / Chem. Phys. Lett. (1981)
{'key': '2024021000352781600_r21'}
{'key': '2024021000352781600_r22'}
10.1016/0009-2614(77)80099-7 / Chem. Phys. Lett. (1977)
10.1063/1.430492 / J. Chem. Phys. (1975)
10.1063/1.440494 / J. Chem. Phys. (1980)
10.1016/0022-2852(71)90286-4 / J. Mol. Spectrosc. (1971)
{'key': '2024021000352781600_r27', 'first-page': '395', 'volume': '61', 'year': '1976', 'journal-title': 'Nature (London)'} / Nature (London) (1976)
10.1039/tf9635902661 / Trans. Faraday Soc. (1963)
10.1063/1.430226 / J. Chem. Phys. (1975)
10.1002/jcc.540030212 / J. Comput. Chem. (1982)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:55 p.m.)
Indexed	1 month ago (July 24, 2025, 8:13 a.m.)
Issued	41 years, 5 months ago (March 15, 1984)
Published	41 years, 5 months ago (March 15, 1984)
Published Print	41 years, 5 months ago (March 15, 1984)

Funders 0

None

BibTeX

@article{Bell_1984, title={Locating transition states}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446996}, DOI={10.1063/1.446996}, number={6}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bell, Stephen and Crighton, James S.}, year={1984}, month=mar, pages={2464–2475} }

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