Superposition of Configurations and Atomic Oscillator Strengths—Carbon i and ii

作者: A. W. Weiss

DOI: 10.1103/PHYSREV.162.71

关键词: Shell (structure)Atomic orbitalConvergence (routing)Quantum mechanicsPhysicsExcited stateQuantumAtomic physicsGround stateSuperposition principleWave function

摘要: Variational wave functions are computed for the ground state and a number of excited states carbon i ii by method superposition configurations. To accelerate convergence, virtual orbitals obtained from pseudonatural orbital transformation on single electron pair, out all those possible within given quantum shell. Expansions up to 50 configurations generated used study effects correlation oscillator strengths. The appears be fairly successful in correcting most error both energy "correlation-sensitive" Term values substantially improved over Hartree-Fock values; generally, although not always, $f$ appear obtainable with an accuracy about 25%.

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