New efficient numerical method for solving pair correlation equations for diatomic molecules
β Scribed by Ludwik Adamowicz; Rodney J. Bartlett
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 439 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0020-7608
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## Abstract A new numerical scheme is proposed for solving general dynamic population balance equations (PBE). The PBE considered can simultaneously include the kinetic processes of nucleation, growth, aggregation and breakage. Using the features of population balance, this method converts the PBE
The pair-correlated configuration interaction (PCCI) method has been developed in this work to be an alternative to the traditional CI method for solving the correlation problem in closed-shell, ground-state molecules. The PCCI expansion is well defined on the localized molecular orbital description