Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters-Reference-Cited by-同舟云学术

Atomistic Simulations of Oleic Imidazolines Bound to Ferric Clusters

Published:1997-01-01 Issue:1 Volume:101 Page:83-89
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ramachandran Sunder¹,Tsai Bao-Liang¹,Blanco Mario¹,Chen Huey¹,Tang Yongchun¹,Goddard William A.¹

Affiliation:

1. Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, and Chevron Petroleum Technology Company, 1300 Beach Boulevard, La Habra, California 90631

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp962041g

Reference17 articles.

1. Mechanistic studies of the corrosion inhibitor oleic imidazoline

2. Hartree−Fock (HF) calculations using the 6-31G* basis set. The d5shell of Fe3+is high spin (S=5/2) so that the UHF wave function was used.

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