Abstract
The aim of this paper is to present a formula for evaluation of orbital energy by the floating spherical gaussian orbital (FSGO) method. The importance of the orbital energy and its application in quantum chemistry is well known. The results are obtained from single determinantal wave function, and no electron correlation has been considered. To test the proposed expressions, (i) the ionization energy of the first and second rows of the periodic table will be presented. Rather correct values in comparison to the experimental values for any level of electron in atom are predicted. A comparison also has been made with an SCF procedure with the basis set 6-311G ∗∗. Our results for molecules are as good as the SCF results. (ii) For molecules, the percentage error in the ionization energy by our method is sometimes less than SCF (with the basis set 6-311G ∗∗), but sometimes higher. (iii) The electron affinity of some atoms also will be studied in this paper. The results show qualitative predictions of this property. Finally, we will present notation of the orbital energy for any chemical system, which is a representation of FSGO results in terms of shell theory, although the FSGO is not a shell theory.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
