How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points-Reference-Cited by-同舟云学术

How Should We Calculate Transition State Geometries for Radical Reactions? The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points

Published:1999-12-29 Issue:3 Volume:104 Page:446-450
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Chuang Yao-Yuan¹,Coitiño Elena L.¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp993661v

Reference75 articles.

1. Self‐Consistent Orbitals for Radicals

2. Interaction Potentials I: Atom-Molecule Potentials

3. Ab initio calculations on the barrier height for the hydrogen addition to ethylene and formaldehyde. The importance of spin projection

4. Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde

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