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Localised molecular orbitals in simple polyatomic molecules

✍ Scribed by E. Gey; Z.B. Maksic´; N. Trinajstic´

Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
393 KB
Volume
3
Category
Article
ISSN
0022-2860

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📜 SIMILAR VOLUMES

Spin-orbit interaction in polyatomic mol
Spin-orbit interaction in polyatomic molecules: Ab initio computations with Gaussian orbitals
✍ G. L. Bendazzoli; P. Palmieri 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 498 KB

## Abstract Standard sets of Gaussian atomic orbitals (STO‐3G, STO‐4.31G) are used to evaluate spin‐orbit coupling constants in linear molecules (CO, NNN) and spin‐orbit effects on singlet–triplet transition intensities in formaldehyde. All spin‐other orbit effects have been included. In all cases

Spin—dipolar interactions in polyatomic
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✍ G.L. Bendazzoli; P. Palmieri; M.L. Sink 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 574 KB

A comptrter program has been developed to evaluate spin-spin mntrk clc~ncnts and zero-field spIitting constants of poiyatomic molecules. The computational proccdurc, based on the spin-spin density function fornxlism developed by XlcWceny and hlizunc~ and on the IISL! of gaussim atomic orbit:lls is d