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APPENDIX A OVERLAP AND DIPOLE MOMENT INTEGRALS
APPENDIX B THE CUBIC POTENTIAL
NUMERICAL INTEGRATION METHODS
Alkali ions angular integrals Appendix approximation atomic orbitals Atomic Units Born-Haber cycle calculations charge contribution coulomb and exchange coulomb correction crystal cubic axes cubic field cubic potential cubic sum Cubio D. R. Hartree defined differential equation dipole effect energy is found energy terms Epol estimated evaluated exchange interaction exciton experimental data FCC lattice Figure free ion Hartree-Folk ion pair ionic irreducible representation kilocalories per mole kth neighbors Kubic Harmonics larger Legendre Polynomials lower energy Madelung sum magnitude matrix element NaCl nearest neighbor distance oubic oubio Overhauser overlap integrals overlap region parameters perturbation theory perturbed wave functions Phys polarizable polarization energy radial wave functions ratio SC lattice second neighbor repulsion second order shown solution structure symmetric Table total cohesive energy total energy TrS2 unperturbed wave funotion whioh written in terms zero