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).
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Ab initio calculations of F-H-Br system with linear geometry Pages 1-6
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Authors: Dmytro Babyuk, Jacek Korchowiec, Yaryna Motovylin
DOI: 10.5267/j.ccl.2015.10.003
Keywords: ab initio calculation, F-H-Br system, Molpro, MRCI-F12, Potential energy surface
Abstract:
Journal: CCL | Year: 2016 | Volume: 5 | Issue: 1 | Views: 2259 | Reviews: 0