𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Convergence of the bertaut series and the calculation of the electrostatic energy of an extended crystalline lattice

✍ Scribed by H.D.B. Jenkins; K.F. Pratt


Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
362 KB
Volume
62
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis


Computations are reported wbicb enable the prediction of the necessary truncation of the Bertaut series for urious cbrge density functions consistent with various degrees of conwrgence. The results are sufficiently e.rtensive to be appliable to nlmost all httices-


πŸ“œ SIMILAR VOLUMES


An extended geminal model calculation of
✍ I. RΓΈeggen πŸ“‚ Article πŸ“… 1982 πŸ› Elsevier Science 🌐 English βš– 571 KB

The dluocutlon energy of the ground state of the LIZ molecule has been calculated by usmg an extended gemti model. The ulculated result is 1.024 cV and the e\_~perimcntal value is 1.0-18 f 0 013 eV. The diserepncy can at least pvlly be attrlbutcd to a dciicrency III tic orbr14 basu set.

Extended basis set calculations of the i
✍ SlΜ΅womir M. Cybulski πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 577 KB

Second-order Moller-Plesset calculations employing large basis sets which include bond functions are presented for (NH,)2. The H-bonded structure is found to be more stable than a cyclic configuration. The nuclear quadrupole wupling constants for the r4N nuclei are shown to be sensitive to rotationa

Electrostatic potential calculations on
✍ J. Ivoning; R.A. van Santen* πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 569 KB

From calculations of the electrostatic potential at the most densely packed rutile (110) and anatase (001) crystal faces. greater reducibility of the coordinatively unsaturated Ti4' \_ Ions at the rutile surface than at the anatase surface is predicted. Consequently, the intrinsic hewis acidity of c

On the convergence of the Dirichlet seri
✍ Florin Nicolae; Michael Pohst πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 86 KB

## Abstract Let \documentclass{article}\usepackage{amssymb}\begin{document}\pagestyle{empty}$K/\mathbb {Q}$\end{document} be a finite Galois extension with the Galois group __G__, and let Ο‡ be a character of __G__ with the associated Artin __L__‐function __L__(__s__, Ο‡) defined in β„œ(__s__) > 1 by t

Incorporation of lone pairs into the ele
✍ Igor TvaroΕ‘ka; TomΓ‘Ε‘ Bleha πŸ“‚ Article πŸ“… 1979 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 689 KB

## Abstract The method hitherto used for estimating the electrostatic term in empirical intramolecular calculations of stable conformations of biologically important molecules and macromolecules and intermolecular calculations of molecular associations or packing energy in molecular crystals had be