Ab initio calculations of F-H-Br system with linear geometry

Ab initio calculations of F-H-Br system with linear geometry

Two potential energy surfaces 1 2A1 and 1 2B1 for linear geometry of F-H-Br system have been computed with aug-cc-pVQZ basis set using dynamically weighted state averaged MCSCF followed by MRCI-F12 method. State 1 2A1 has smaller barrier height (3.49 kcal/mol) than 1 2B1. (13.6 kcal/mol). The latter...

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Bibliographic Details
Published in:Current chemistry letters Vol. 5; no. 1; pp. 1 - 6
Main Authors: Babyuk, Dmytro, Korchowiec, Jacek, Motovylina, Yaryna
Format: Journal Article
Language:English
Published: Growing Science 2016
Subjects:
ab initio calculation
F-H-Br system
Molpro
MRCI-F12
Potential energy surface
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Summary:Two potential energy surfaces 1 2A1 and 1 2B1 for linear geometry of F-H-Br system have been computed with aug-cc-pVQZ basis set using dynamically weighted state averaged MCSCF followed by MRCI-F12 method. State 1 2A1 has smaller barrier height (3.49 kcal/mol) than 1 2B1. (13.6 kcal/mol). The latter has deep van der Waals well in Br-HF valley (2.12 kcal/mol).
ISSN:1927-7296
1927-730X
DOI:10.5267/j.ccl.2015.10.003