Title of article
Ab initio calculations of F-H-Br system with linear geometry
Author/Authors
Babyuk، Dmytro نويسنده Chernivtsi national university, 2 Kotsyubinski Str., 58012 Ukraine , , KORCHOWIEC، JACEK نويسنده , , Motovylin، Yaryna نويسنده Chernivtsi national university, 2 Kotsyubinski Str., 58012 Ukraine ,
Issue Information
فصلنامه با شماره پیاپی 17 سال 2016
Pages
6
From page
1
To page
6
Abstract
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).
Journal title
Current Chemistry Letters
Serial Year
2016
Journal title
Current Chemistry Letters
Record number
2266451
Link To Document