✦ LIBER ✦

Ab initio valence bond calculations. X. Vertical valence ionization potentials of allene and butatriene

✍ Scribed by Gian Franco Tantardini; Massimo Simonetta

Publisher: John Wiley and Sons
Year: 1979
Tongue: English
Weight: 364 KB
Volume: 15
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560150609

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The ground and vertical valence ionized states of allene and butatriene have been studied in the ab initio valence bond framework using the 6–31G basis set after contraction and introducing the core–valence shell separation. The final wave functions have been analyzed in terms of VB structures by means of population analysis.

📜 SIMILAR VOLUMES

Ab initio valence bond calculations. IX.

Ab initio valence bond calculations. IX. Ionization potentials of ethylene, allyl radicall, trans-, and cis-butadiene

✍ Gian Franco Tantardini; Massimo Simonetta 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 470 KB

Ab initio valence bond calculations. XI.

Ab initio valence bond calculations. XI. Pyridine: Ground and ionized states

✍ Gian Franco Tantardini; Massimo Simonetta 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 519 KB

## Abstract The __ab initio__ valence bond method has been used to study the ground and the lowest vertical valence ionized states of pyridine. On the basis of our calculations the first two ionization potentials are assigned to π and __n__ electron removals, respectively. The final wave functions

Ab initio study of the outer valence ion

Ab initio study of the outer valence ionization potentials and electron affinities of benzocycloalkenes

✍ V. Galasso 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 276 KB

Ab initio many-body calculations according to Cederbaum's outer-valence Green-function formalism have been carried out on the ionization potentials of bicyclo[4.l.O]hepta-1,3,5-triene, bicycIo[ 4.2.0]octa-1,3,5-triene, tricyclo[ 5.1.0.03,5]octa-1,3(5),6triene, tricyclo[ 6.2.0.03,6]deca-1,3(6),7-trie

Valence ionization potentials of anionic

Valence ionization potentials of anionic phosphate esters: An ab initio quantum mechanical study

✍ Sharon M. Fetzer; Pierre R. Lebreton; Marie-Madelaine Rohmer; Alain Veillard 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 291 KB 👁 2 views

3694 1996 , and references therein, ultraviolet UV photoelectron data and ab initio molecular orbital calculations yielded information about nucleotide electronic structure Ž . by providing valence ionization potentials IPs of nucleotide bases and sugar model compounds. Here, model phosphate group i

Ab initio valence bond calculations and

Ab initio valence bond calculations and the spin-paired diradical character of S42+

✍ Frances L. Skrezenek; Richard D. Harcourt 📂 Article 📅 1985 🏛 Springer 🌐 English ⚖ 172 KB

Ab initio effective valence shell hamilt

Ab initio effective valence shell hamiltonian calculation of the valence state potential curves of CH and CH+

✍ Hosung Sun; Karl F. Freed 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 770 KB

The third-order ab initio effective valence shell hamiltonran of quasi-degenerate many-body perturbation theory is calculated for the vaience state potential curves of CH and CH" simultaneously. The results are in accord with experiment and configuration interaction calculations, and they have appli