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A theoretical study of the inversion barrier in NF3+
Affiliation:1. Human Speech and Language Technology Group, Vicomtech-IK4, San Sebastian, Spain;2. Pattern Recognition and Human Language Technologies Research Center, Universitat Politècnica de València, Spain;1. Division of High-Consequence Pathogens and Pathology, National Center for Emerging and Zoonotic Infectious Diseases, Centers for Disease Control and Prevention, Atlanta, GA;2. Department of Health Science, Saitama Prefectural University, Koshigaya, Saitama, Japan;3. Department of Public Health, Jichi Medical University, Shimotsuke, Tochigi, Japan
Abstract:The barrier to inversion in NF+3 has been studied using ab initio molecular-orbital theory including geometry optimization at the correlation energy level. The barrier is predicted to be 12.6 kcal mol−1. Comparison is made to previous theoretical and experimental results.
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