๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Calculations of molecular wave functions in terms of modulated plane waves

โœ Scribed by M. Morandi Cecchi; O. Salvetti


Publisher
Springer
Year
1972
Tongue
English
Weight
255 KB
Volume
26
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Calculation of continuum wave functions
โœ Brian Grieves; Dennis Dunn ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 971 KB
Plane wave expansion of cylidrical funct
โœ G. Cincotti; F. Gori; M. Santarsiero; F. Frezza; F. Furnรณ; G. Schettini ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 348 KB
Analysis of molecular orbital wave funct
โœ P. C. Hiberty ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 544 KB

## Abstract A method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as