Abstract
A new method of formulating the construction of spin-coupled wave-functions, in which each electron is ascribed to a different spatial function, is described. The direct use of the matrix representatives, ∪(P), of the permutation operators P, normally required in constructing antisymmetric wavefunctions, is avoided. Instead, antisymmetrizing operators are introduced as matrices, in such a way as to considerably reduce the amount of data required to characterize the spin-state, thereby increasing the computational efficiency of the method. The theory is applied to the three-electron systems Li, HeH and LiH+ using a simple one-configuration model, in which the orbitals are written in elliptical coordinates, and the non-linear parameters are optimized numerically.
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.
