The effect of bond functions on dissociation energies |
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| Affiliation: | 1. Centre for Nanotechnology Research, Vellore Institute of Technology, Vellore 632014 Tamil Nadu, India;2. Department of Mechanical Engineering, IIT(ISM) Dhanbad, Jharkhand 826004, India;3. Biological and Environmental Sensing Research Unit, King Abdullah Institute for Nanotechnology, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia;4. Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia;5. Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l''Industrie 17, Sion CH-1951 Switzerland;1. Department of Chemistry, University of Agriculture, Faisalabad, 38040, Pakistan;2. Punjab Bio-energy Institute (PBI), University of Agriculture, Faisalabad, 38040, Pakistan;3. Department of Chemistry, Umeå University, Umeå, 90187, Sweden;4. Department of Chemistry, COMSATS Institute of Information Technology Abbottabad, KPK, 22060, Pakistan |
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| Abstract: | The procedure employing bond functions recently suggested by Wright and Buenker has been applied to the N2 X 1Σg+ potential curve within the CAS SCF+MRSD Ci treatment of electron correlation. The basis set used herein is identical to that employed by these authors in their SCF+CI calculations. The De and the shape of the resulting potential curve, as judged by the computed vibrational levels, is not so accurate as would be expected from the results reported by Wright and Buenker. Our results indicate that using the CI superposition errors associated with bond functions to cancel basis set incompleteness depends on the treatment of the electron correlation. |
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