Density functional calculations for H2O, NH3, and CO2 using localized muffin‐tin orbitals

摘要: Density functional calculations of forces and total energies have been performed for the ground states H2O, NH3, CO2 using localized muffin‐tin orbital (MTO) basis Harris Painter. Exchange‐correlation effects are described local density (LD) approximation. It is shown that: (i) MTO yields results useful accuracy with a small number functions; (ii) LD approximation gives remarkably accurate equilibrium geometry in each case; (iii) details electronic structure, such as inversion barrier reproduced reasonable accuracy. The bonding all three molecules discussed terms dependence one‐electron eigenvalues (Walsh diagrams).