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.
Convergence of the bertaut series and the calculation of the electrostatic energy of an extended crystalline lattice
β 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.
β¦ 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-
π SIMILAR VOLUMES
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
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
## 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__βfunction __L__(__s__, Ο) defined in β(__s__) > 1 by t
## 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