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Two‐dimensional fully numerical solutions of molecular Schrödinger equations. I. One‐electron molecules

1983; Wiley; Volume: 23; Issue: 1 Linguagem: Inglês

10.1002/qua.560230126

1097-461X

Leif Laaksonen, Pekka Pyykkö, Dage Sundholm,

Spectroscopy and Quantum Chemical Studies

Abstract A two‐dimensional fully numerical relaxation approach is presented for the electronic Schrödinger equation of linear molecules. The method is tested on the lowest σ, π, δ, and ϕ states of H and HeH 2+ . About 10‐figure accuracy is obtained for the orbital energies. Seven‐point numerical formulas are given for first and second derivatives.