RececeQred 8 July 3.910 . ' Some ~nequkities aiie derived for electronic expectation values in position and ~~rneat~ spaces from theoretkal considerations inchtding the Schwvarz inequality. The influence of the type of the basis (usual exponential orbitala or gaussian orbits.&) is analysed. Numerica
Charge monotonicity of atomic systems and radial expectation values
β Scribed by J. C. Angulo; J. S. Dehesa
- Publisher
- Springer
- Year
- 1993
- Tongue
- English
- Weight
- 761 KB
- Volume
- 25
- Category
- Article
- ISSN
- 1434-6060
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π SIMILAR VOLUMES
## Abstract The HartreeβFock and first natural spin determinants were compared as reference determinants for calculating various oneβelectron properties such as Ο(0), γΒ½βγ, γ__r__^β2^γ,β¦, γ__r__^3^γ, and __r__^β1^~12~γ. Calculations were made on various small atoms and their positive and negative i
## Abstract A generalization of a method to calculate lower bounds to expectation values of nonβnegative observables is presented. We consider bounds to three electronic expectation values γ__r__^2^γ, γ__r__γ, and γ__r__^β1^γ in the helium atom as an example. For both γ__r__^2^γ and γ__r__γ, we are
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