𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Non-empirical approximate calculations for the ground states of H2 and H3 including complete configuration interaction

✍ Scribed by J.L. Koster; P.J.A. Ruttink

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
261 KB
Volume
17
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Calculations are reported for the ground states of H2 and H3 in which the original atomic orbital basis is tranc formed to a symmetricaliy orthonormal atomic orbital basis. Complete configuration interaction is carried out and the results arc shown to be in good ageement with ab initio calculations.

πŸ“œ SIMILAR VOLUMES

Configuration interaction calculation of
Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Ξ u states
✍ J. PeriΔ‡-RadiΔ‡; J. RΓΆmelt; S.D. Peyerimhoff; R.J. Buenker πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 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

Calculation of the excited states of H2S
Calculation of the excited states of H2S, PH3, and SiH4 by the one-center expansion approximation
✍ Yasuyo Hatano πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 300 KB

Excitation energies are calculated for the states arising from excitation of an outer-most valence electron of HzS, PH3 and S& by the use of the one-center expansion SCF MO and the improved virtual orbital approximations. The results are compared with experimental data.

Redetermination of the Ground State Cons
Redetermination of the Ground State Constants of H3Si79Br Including A0 and D0K from Ξ½6, 2Ξ½Β±26βˆ’Ξ½Β±16, and 2Ξ½Β±26 Rovibrational Bands and Millimeter-Wave Spectra
✍ A. Ceausu; G. Graner; H. Burger; E.B. Mkadmi; J. Cosleou πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 730 KB

High-resolution \(\left(0.003 \mathrm{~cm}^{-1}\right)\) FTIR spectra of monoisotopic \(\mathrm{H}_{3} \mathrm{Si}^{79} \mathrm{Br}\) have been studied in the \(v_{3}\) and \(v_{6}\) regions near 430 and \(630 \mathrm{~cm}^{-1}\). We have fitted 2016 transitions for \(v_{3}, 631\) for \(2 v_{3}\) \(