MRD-CI ground state geometry and vertical spectrum of N3 |
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| Institution: | 1. Institute of Chinese Materials Medical, China Academy of Chinese Medical Sciences, Beijing, China;2. Department of Pharmaceutics, China Pharmaceutical University, Nanjing, China;3. Key Laboratory of Nanobiological Technology of Chinese Ministry of Health, Xiangya Hospital, Central South University, Changsha, Hunan, China;4. Department of Chemical Engineering, Northeastern University, Boston, USA;5. Jiangsu Provincial Xuzhou Pharmaceutical Vocational College, Xuzhou, China;1. Department of Chemical Engineering, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand, India;2. Department of Chemical and Biochemical Engineering, University of Western Ontario, London, Ontario, Canada;3. Glenn Research Center, National Aeronautics and Space Administration, Cleveland, Ohio, USA;4. Department of Mechanical and Aerospace Engineering, Case Western Reserve University, Cleveland, Ohio, USA;5. Department of Chemical Engineering, University of Waterloo, Waterloo, Ontario, Canada;1. School of Civil Engineering, Chang''an University, Xi''an 710061, China;2. No. 129 Exploration Team, CNACG, Handan 056004, China;3. China Construction Third Engineering Bureau Installation Engineering Co. Ltd, Wuhan 430040, China |
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| Abstract: | CI calculations have been carried out for the prediction of the ground state geometry and of the vertical spectrum of N3. The first three states are 2Πg, 4Πu and 2Σ+u. The C∞v correlation diagram for the first dissociation limits is discussed by taking into account possible nonadiabatic pathways. |
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