𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The UHF method and the calculation of 〈rx−3〉 parameters for the lowest P-states of the second period of atoms

✍ Scribed by S. Larsson

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
480 KB
Volume
10
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Fully unrestricted Hartree-Fock functions have been calcu&zd. Different radial functions for different ml and mr quantum numbers are allowed and in addition admixtures of the kind s -s + d. p + p + f. This gives a splitting of the irF3) parameters in the theory of magnetic and electric hyperfu~e structure in good agreement with accurate CalcuIations and experiments.

📜 SIMILAR VOLUMES

Half-projected Hartree–Fock calculations
Half-projected Hartree–Fock calculations for the spectroscopic parameters, frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide
✍ Prasanta K. Mukherjee; M. Luisa Senent; Yves G. Smeyers 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 158 KB 👁 1 views

Quantum chemical calculations have been performed in half-projected Ž . Hartree᎐Fock HPHF and CIS approaches for estimating the energy levels of the lowest two excited states of hydrogen peroxide. Geometry optimization was performed for the respective states at the equilibrium configuration with an

Configuration interaction calculation of
Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states
✍ J. Perić-Radić; J. Römelt; S.D. Peyerimhoff; R.J. Buenker 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 648 KB

## Lehruuhl firr 77worctische Chcrruc, Gcsurntizoc~~sciru( Wppertal. D-5600 rVuppertaI-Elhcrfef~. tiermany KcLcivctl 24 hlsy 1977 Ab initio SCF dntl CI calculations arc reported for the C3 molcculc using a basis set of doublc-rcta plus polanzation quality. Potcntinl curvc5 arc obt.Grcd for tlrc cy