✦ LIBER ✦

Configuration interaction calculation of the ground state π-electronic angular momenta of the benzene anion and cation

✍ Scribed by Y. J. I'Haya; M. Nakayama; Y. Yagi

Publisher: Springer
Year: 1970
Tongue: English
Weight: 172 KB
Volume: 19
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00527700

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Large-scale configuration interaction ca

Large-scale configuration interaction calculations on the π-electron states of benzene

✍ P.J. Hay; I. Shavitt 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 365 KB

Ab initio extcnsivc configuration interaction calculations were wrried out on the n-electron stsies of benzene. Among the three = -+ T;\*(elg+ e,,) sinplet states, 'BzU(SI). 'B1,(SI), and 'El, (S ), the TY\* orbital WZF found tc 3 b2 valence-like in S, and Sz, but diffuse in S3. All three correspon

The ground-state electronic properties o

The ground-state electronic properties of cation and anion radicals of heptafulvalene, pentafulvalene and triafulvalene

✍ A. Toyota; T. Nakajima 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 242 KB

The energetically most favorable C nuclear arrangements of cation and anion radicals of heptafulvalene, I, pmqtafulvalene. II, and triafulvalene. III, are calctited using the open-shell SCF bf0 method in conjuxtion with the variable bond length technique. The molecular qmmetry groups for anion radic

The effect of the choice of parameters o

The effect of the choice of parameters on the order of energy levels of benzene calculated in the π-electron approximation by the configuration interaction method including double- and triple-excited configurations

✍ J. Koutecký; J. číŽek; J. Dubský; K. Hlavaty 📂 Article 📅 1964 🏛 Springer 🌐 English ⚖ 337 KB

The electronic states of propene studied

The electronic states of propene studied by electron impact spectroscopy and ab initio configuration interaction calculations

✍ Isobel C. Walker; Taher M. Abuain; Michael H. Palmer; Allan J. Beveridge 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 635 KB

Labile electronic ground state of the π-

Labile electronic ground state of the π-cation radical of zinc(II) tetraphenylporphyrin: a variable-temperature ESR investigation

✍ PARESH C. DAVE; D. SRINIVAS 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 96 KB 👁 1 views

The UV-vis and variable-temperature X-band EPR spectral studies (298-77 K) on p-cation of zinc(II) tetraphenylporphyrin (ZnTPP) have revealed for the first time a labile electronic ground state. The electronic structure changes from 2 A 2u to 2 A 1u as the temperature is lowered from 298 to 150 K. A

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