𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Coupled-Hartree—Fock calculations of the third-order hyperpolarizabilities of substituted polydiacetylenes

✍ Scribed by Masayoshi Nakano; Kizashi Yamaguchi; Takayuki Fueno

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
352 KB
Volume
185
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

Coupled-Hartree-Fock calculations of the static third-order hyperpolarizabilities (y) in the chain direction for regular polydiacetylene and several donor (D)-acceptor (A) substituted polydiacetylene oligomers through &H14 are carried out at the level of the INDO approximation. The modes of the variations in y with the increasing chain length are investigated for the different types of polydiacetylene systems. The 11 density analysis is carried out to elucidate the spatial characteristics of y. Results for sufficiently long oligomers are extrapolated to an infinity of the chain length to predict the intrinsic y values per repeating unit of the polydiacetylenic chains

📜 SIMILAR VOLUMES

Coupled Hartree-Fock calculation of the
Coupled Hartree-Fock calculation of the cotton-mouton constant and hyperpolarizability of helium
✍ M.J. Jamieson 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 237 KB

Expressions for the diamagnetic part of the Cotton-Mouton constant and the hyperpolarizability of helium are obtained within the coupled Hartree-Fock approximation; they involve solutions of integro-differential equations which are solved numerically in a calculation of these properties. An earlier

Quantum calculations of the third order
Quantum calculations of the third order hyperpolarizabilities for inert gases
✍ E. Leuliette-Devin; R. Locqueneux 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 411 KB

For inert gases third order hypcrpolarizrtbilities are calculated with a method based on variation-perturbation theory. Curves showing the variation of those coefficients with the pulsations of the incident perturbing wave are gkw~ \* This paper is a summary of .tie "thiise de 3ime cycle" presented

Second-order correlation correction to t
Second-order correlation correction to the coupled Hartree-Fock polarizability of Be
✍ Ludwik Adamoqicz; Andrzej J. Sadlej 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 507 KB

The second-order correlation correction to the coupled Hartree-Fock perturbed energies is defined as the f&.t nonvanishing contribution due to perturbation-dependent correlation potential. This correction in fact includes some of higberorder correlation diagrams which appear due to perturbation-indu