𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A comparative study of the effect of electron correlation in the hyperpolarizability of polyyne, polyacetylene and polypyrrole oligomers

✍ Scribed by Joseph L. Toto; Teressa Tangredi Toto; Celso P. de Melo

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
324 KB
Volume
245
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The effect of electron correlation on the static longitudinal second-order hyperpolarizability of polyyne, polyacetylene and polypyrrole oligomers is compared using second-order M¢ller-Plesset perturbation theory (MP2). In general, the MP2 hyperpolarizability is found to be significantly greater than the Hartree-Fock (HF) estimate. The bulk of the difference is traced to a correlation-induced reduction in the bond length alternation of the polymer backbone. A more efficient electron correlation scaling procedure for hyperpolarizabilities of xr-conjugated polymers based on HF values found using the MP2 infinite polymer geometry is proposed.

📜 SIMILAR VOLUMES

Ab initio finite oligomer method for non
Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene
✍ Teressa Tangredi Toto; Joseph L. Toto; Celso P. de Melo; Muhammad Hasan; Bernard 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 472 KB

We continue our development of the finite oligomer method for computing nonlinear optical properties of conjugated polymers. Using polyacetylene as an example it is shown how the effect of electron correlation on the static longitudinal hyperpolarizability can be accurately determined from calculati

Bond length alternation effects on the s
Bond length alternation effects on the static electronic polarizability and second hyperpolarizability of polyacetylene chains
✍ Benoît Champagne; Eric A. Perpète 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 309 KB 👁 2 views

The static electronic longitudinal polarizability ␣ and second ## Ž . hyperpolarizability ␥ of all-trans planar polyacetylene chains have been computed at Ž . different levels of approximation by varying the bond length alternation BLA along the Ž . conjugated backbone. Although the restricted Ha

Electron correlation effects upon the st
Electron correlation effects upon the static (hyper)polarizabilities of push-pull conjugated polyenes and polyynes
✍ Denis Jacquemin; Benoît Champagne; Jean-Marie André 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 197 KB

Ab initio calculations, including the electron correlation effects via the Ž . Møller᎐Plesset partitioning, of the static longitudinal polarizability ␣ , first and second L Ž . hyperpolarizabilities ␤ and ␥ of small push-pull molecules have been carried out L L U Ž with the 6-31G and 6-31G basis se

Electron correlation effects in the ab i
Electron correlation effects in the ab initio study on tautomerism of guanine
✍ Jerzy Leszczyński 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 603 KB

The molecular structures of three guanine tautomers are examined using ab initio method at the MP2/6-31G\*\*//HF/6-3 IG level. The study predicts amino-oxo Gua N( 7)H tautomer (1) to be the global minimum. The second amino-ox0 Gua N( )H (2) and amino-hydroxy Gus\* N(9)H (3) tautomers have relative e