Calculation of Transition State Energies in the HCN–HNC Isomerization with an Algebraic Model-Reference-Cited by-同舟云学术

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Calculation of Transition State Energies in the HCN–HNC Isomerization with an Algebraic Model

Published:2019-10-09 Issue:44 Volume:123 Page:9544-9551
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Khalouf-Rivera Jamil¹,Carvajal Miguel¹²,Santos Lea F.³,Pérez-Bernal Francisco¹²^ORCID

Affiliation:

1. Depto. de Ciencias Integradas y Centro de Estudios Avanzados en Física, Matemáticas y Computación, Universidad de Huelva, Huelva 21071, Spain

2. Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, Granada 18071, Spain

3. Department of Physics, Yeshiva University, New York, New York 10016, United States

Funder

Universidad de Huelva

Consejer?a de Econom?a, Innovaci?n, Ciencia y Empleo, Junta de Andaluc?a

European Regional Development Fund

Ministerio de Econom?a y Competitividad

European Social Fund

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b07338

Reference63 articles.

1. The Activated Complex in Chemical Reactions

2. The transition state method

3. Spectroscopic characterization of isomerization transition states

4. Saddle point localization of molecular wavefunctions

5. The Heat of Dissociation of Non-Polar Molecules

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