| Titre : |
Modern electronic structure theory. Part II |
| Type de document : |
texte imprimé |
| Auteurs : |
David R. Yarkony, Éditeur scientifique |
| Editeur : |
Singapore : World scientific publishing |
| Année de publication : |
1995 |
| Collection : |
Advanced series in physical chemistry num. 2 |
| Importance : |
XIII, P.725-1462 |
| Présentation : |
Broché. Couv.ill.en coul., graph. |
| Format : |
23 cm |
| ISBN/ISSN/EAN : |
978-981-02-2988-7 |
| Langues : |
Anglais (eng) |
| Catégories : |
(31.20) Methodes semi-empiriques et ab-initio
|
| Mots-clés : |
self-consistent field calculations density-functional theory correlations coupled cluster theory electronic structure electron-molecule collisions |
| Index. décimale : |
31.20 |
| Résumé : |
12.gaussian basis sets and molecular integrals 13. time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions 14. evaluation of bond energies to chemical accuracu by quantum chemical techniques 15. exchange-correlation approximations in density-functional theory 16. coupled-cluster theory : an overview of recent developments 17. pseudospectral methods applied to the electron correlation problem 18. quasidegenerate pertubation theory using effective hamiltonians 19. analytical derivative techniques and the calculation of vibrational spectra 20. applications of molecular structure methods to problems in astrochemistry 21. the application of ab-initio electronic structure calculations to molecules containing transition metal atoms 22. studies of electron-molecule collisions on massively parallel computers index |
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