Excited electronic states of NiCO |
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| Institution: | 1. Department of Biophysics, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia;2. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia;3. Institute of Forensic Sciences and Legal Medicine, Istanbul University-Cerrahpasa, Buyukcekmece Campus, Buyukcekmece-Istanbul, 34500, Turkey;4. Department of Chemistry, Istanbul Medeniyet University, Uskudar/Istanbul, 34700, Turkey;5. Department of Nanomedicine Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam, 31441, Saudi Arabia;6. Core Research Facilities, King Fahd University of Petroleum &Minerals, Dhahran, 13261, Saudi Arabia;7. Department of Chemistry, Bharath Institute of Higher Education and Research (BIHER), Bharath University, Chennai, Tamil Nadu, 600073, India;8. Center for Catalysis and Renewable Energy, Bharath Institute of Higher Education and Research (BIHER), Chennai, Tamil Nadu, 600073, India;1. Department of Biophysics, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;2. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;3. Department of Nanomedicine Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;4. Department of Physics, Hitit University, 19030 Çevre Yolu Bulvarı, Çorum, Turkey;5. Chemistry Department, Istanbul Medeniyet University, 34700 Uskudar, Istanbul, Turkey;6. Department of Physical and Applied Sciences, University of Houston-Clear Lake, Houston, 77058 TX, USA;1. Department of Physical and Applied Sciences, University of Houston-Clear Lake, Houston, TX 77058, USA;2. Department of Biophysics, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;3. Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;4. Department of Nanomedicine Research, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 1982, Dammam 31441, Saudi Arabia;5. Interdisciplinary Research Center for Membranes and Water Security, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia |
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| Abstract: | The results of ab initio SCF and CI calculations on the electronic states of NiCO are reported. The 1Σ+ ground state is a mixture of two primary configurations associated with the Ni 3d10 and 3d94s states, and is bound by 18 kcal mol−1 with respect to Ni and CO at rnic =1.77 Å. The excited states (within 22000 cm−1 of the ground state) can be divided into a lower manifold, principally involving the Ni(3d94s) electronic configuration, and a higher manifold, formally associated with the charge transfer configuration Ni+ (3d9)CO− (π1). |
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