✦ LIBER ✦

Biorthogonal valence bond descriptions of electronic structure

✍ Scribed by Joseph J. W. McDouall

Publisher: Springer
Year: 1992
Tongue: English
Weight: 785 KB
Volume: 83
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf01113060

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Variational biorthogonal valence bond de

Variational biorthogonal valence bond descriptions of 1,3-dipoles

✍ Nathaniel O. J. Malcolm; Joseph J. W. McDouall 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 439 KB

The variational biorthogonal valence bond method is applied to the r-electrons of six 1,3-dipoles (CH,N,, HCNO, CH,NHO, N,O, 0,, NO,). The results are compared with those from other valence bond techniques, including a detailed comparison with the spin-coupled valence bond approach. For CH, N,, HCNO

Modern valence-bond description of the e

Modern valence-bond description of the electronic structure of benzocyclobutadiene

✍ Peter B. Karadakov; Joseph Gerratt; David L. Cooper; Mario Raimondi; Maurizio Si 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 708 KB

The ground state of benzocyclobutadiene, a bicyclic molecule with 8rr electrons containing a benzene and a cyclobutadiene ring, is studied by means of modern valence bond (VB) theory in its spin-coupled (SC) form and the complete-active-space self-consistent field (CAS SCF) approach. The CAS SCF wav

Description of molecular electronic stru

Description of molecular electronic structure using spincoupled valence bond theory

✍ J. Gerratt 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 219 KB

The use of biorthogonal sets in valence

The use of biorthogonal sets in valence bond calculations

✍ J.M. Norbeck; R. McWeeny 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 437 KB

The "non-orthogontity problem" in vaIenm bond theory is avoided by uing two sets of basis functions, with a bi-orthogor&ty property, together with the method of moments. The basis set Limit is reach4 when all struclures are included, but even trunc=lted sets give good (though not monotonic) converge

The valence bond description of xylylene

The valence bond description of xylylenes

✍ Philippe C. Hiberty; Padeleimon Karafiloglou 📂 Article 📅 1982 🏛 Springer 🌐 English ⚖ 347 KB

Increased-Valence Structures for Qualita

Increased-Valence Structures for Qualitative Valence-Bond Representations of Electronic Structure for Electron-Rich Molecules

✍ Richard D. Harcourt 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 746 KB