Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

  title={Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system},
  author={S. F. Boys},
  journal={Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences},
  pages={542 - 554}
  • S. F. Boys
  • Published 1950
  • Mathematics
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
This communication deals with the general theory of obtaining numerical electronic wave functions for the stationary states of atoms and molecules. It is shown that by taking Gaussian functions, and functions derived from these by differentiation with respect to the parameters, complete systems of functions can be constructed appropriate to any molecular problem, and that all the necessary integrals can be explicitly evaluated. These can be used in connexion with the molecular orbital method… Expand
Electronic wave functions IV. Some general theorems for the calculation of Schrödinger integrals between complicated vector-coupled functions for many-electron atoms
  • S. F. Boys
  • Mathematics
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
  • 1951
A scheme of theorems is developed which enables an important class of integrals of the Schrödinger Hamiltonian between antisymmetric vector-coupled functions of the Russell-Saunders type to beExpand
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