✦ LIBER ✦

SCF and configuration interaction calculations of some properties of LiH molecule in its ground state

✍ Scribed by G. P. Arrighini; J. Tomasi; C. Guidotti

Publisher: Springer
Year: 1970
Tongue: English
Weight: 685 KB
Volume: 18
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00526452

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

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

Molecular SCF calculations for the groun

Molecular SCF calculations for the ground state of some three-membered ring molecules:Cisandtransdiaziridine, oxaziridine and the corresponding imminium ions

✍ Rosanna Bonaccorsi; Eolo Scrocco; Jacopo Tomasi 📂 Article 📅 1971 🏛 Springer 🌐 English ⚖ 544 KB

The calculation of excited state and gro

The calculation of excited state and ground state properties of conjugated heteroatomic molecules using a single SCF-LCAO-CI method includingσ-polarization

✍ H. A. Hammond 📂 Article 📅 1970 🏛 Springer 🌐 English ⚖ 511 KB

AB initio and configuration interaction

AB initio and configuration interaction calculations for some σ → π* superexcited states of the trans-1,3-butadiene molecule

✍ Edilson Clemete Da Silva; Marco Antonio-Chaer Nascimento 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 266 KB

Some o +x\* supcrexcited states of the trans-l,3-butadiene molcule have been calculated in order to establish them as possible candidates for the 9.52 eV and 11.04 eV transitions observed in the electron impact spectra of this molecule. Four states have been solved self-consistently (7a, -r2a,, 2b,

The structure of BO2 in its ground and l

The structure of BO2 in its ground and low-lying excited states from ab initio SCF RHF AND CI calculations

✍ Pál Császár; Walter Kosmus; Yurii N. Panchenko 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 446 KB

Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi

Complete active space scf (cas scf) calc

Complete active space scf (cas scf) calculations on the equilibrium geometry and vibrational spectrum of the hno molecule in its lowest 1a', 1a“ and 3a” states

✍ A. Heiberg; J. Almlöf 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 568 KB