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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Growing Science
2016-01-01
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| Series: | Current Chemistry Letters |
| Subjects: | |
| Online Access: | http://www.growingscience.com/ccl/Vol5/ccl_2015_21.pdf |