The variational alternant molecular orbital method for 3‐D and 2‐D hydrogen molecule

Abstract

The Variational altemant molecular orbital method (VAMO) is described and applied to the case of threedimensional and two-dimensional hydrogen molecules. The energies of the electron system are obtained, together with the equilibrium distances of the molecules. The integrals equivalent to the Slater's integrals of the nonvariational method are described. Applications of this method to realizable systems are described.

Trions in CuCl, CuBr and CuI

“…The parameters involved should now be determined for X þ 2 . First we shall consider l: There have been a number of calculations on the twodimensional H 2 molecule [18][19][20][21][22][23]. The best value [22,23] of the equilibrium internuclear distance is 0.37 bohr, as compared to 1.42 bohr in the 3D case.…”

Property of one-dimensional Coulomb interaction and its possible contribution to strongly correlated systems

“…3 is infinite or not. There are already several works [9][10][11] about the 2e integrals for 2D systems. Using Slater-type 10,11 or Gaussian-type 9 basis functions, analytical results for 2D Coulomb integrals can be obtained and they are finite, as expected.…”

“…There are already several works [9][10][11] about the 2e integrals for 2D systems. Using Slater-type 10,11 or Gaussian-type 9 basis functions, analytical results for 2D Coulomb integrals can be obtained and they are finite, as expected. Numerical simulation 12 by time-dependent Hartree-Fock method also shows the numerical Coulomb integral between two partially superposed 2D electron waves is limited.…”