✦ LIBER ✦

Modified huckel calculation of dipole moments in nitro- and nitrochloro-alkanes

✍ Scribed by S. Polezzo; M. Simonetta

Publisher: Elsevier Science
Year: 1967
Tongue: English
Weight: 199 KB
Volume: 1
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(67)85028-0

No coin nor oath required. For personal study only.

✦ Synopsis

An iterative extended HUckel method is used to calculate diprJe moments in some nitro-alkanes and their chloroderivatives. Recently modified HUckel theories have been proposed to deal with hydrocarbons in which both u and sr electrons are present [l, 21. It has been * Work supported by the Italian C. N. R, a) gas: taken from ref. [12].

&pti a)

📜 SIMILAR VOLUMES

MCSCF+MRCI calculation of diagonal and t

MCSCF+MRCI calculation of diagonal and transition dipole moments in CuCl

✍ A. Ramirez-Solis; J. Schamps; J.M. Delaval 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 369 KB

The zeroth-and first-order (Moller-Plesset) MRCI wavefunctions for the nine lowest-lying electronic states of CuCI are used to calculate diagonal and transition dipole moments. For the diagonal dipole moments the MCSCF molecular orbitals were used, thus leading to accurate results. In the case of tr

Calculations of force constants and dipo

Calculations of force constants and dipole moment derivatives in silane

✍ W.E. Palke 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 338 KB

Atoms-in-molecules calculation of dipole

Atoms-in-molecules calculation of dipole moments of the lowest Σ and Π states of LiH

✍ J. Vojtík; V. Říha; J. Šavrda 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 444 KB

The structure and dipole moment of globu

The structure and dipole moment of globular proteins in solution and crystalline states: Use of NMR and X-ray databases for the numerical calculation of dipole moment

✍ Shiro Takashima 📂 Article 📅 2001 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 202 KB 👁 2 views

The large dipole moment of globular proteins has been well known because of the detailed studies using dielectric relaxation and electro-optical methods. The search for the origin of these dipolemoments, however, must be based on the detailed knowledge on protein structure with atomic resolutions. A

AB initio SCF calculation of the force c

AB initio SCF calculation of the force constants and the dipole moment derivatives in methanol

✍ Tae-Kyu Ha; R. Meyer; Hs.H. Günthard 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 212 KB

Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol

Modified Hückel molecular orbital calcul

Modified Hückel molecular orbital calculation of nuclear spin coupling constants in simple hydrocarbons and aldehydes

✍ S. Polezzo; P. Cremaschi; M. Simonetta 📂 Article 📅 1967 🏛 Elsevier Science 🌐 English ⚖ 121 KB