Premium
Simulated ab initio molecular orbital methods for polymers
Author(s) -
Duke Brian J.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220839
Subject(s) - ab initio , molecular orbital , fragment molecular orbital , molecule , ab initio quantum chemistry methods , computational chemistry , basis (linear algebra) , statistical physics , polymer , molecular physics , physics , chemistry , materials science , quantum mechanics , mathematics , nuclear magnetic resonance , geometry
The simulated ab initio molecular orbital method for polymers is described and analyzed in detail. It is shown that the approximations inherent in the method have their counterpart in the fully ab initio technique. The model systems of (BeH 2 ) n and (CH 2 ) n are studied in detail using several differently sized pattern molecules as data. The method is extended to the use of double‐zeta basis sets for the first time. Results appear to be as accurate as ab initio results at considerably greater economy.