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Ab‐initio calculations of the equilibrium geometry of β‐propiolactone (2‐oxetanone) by the force method
Author(s) -
Thomson Colin
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.560180715
Subject(s) - ab initio , basis set , ground state , basis (linear algebra) , chemistry , computational chemistry , ab initio quantum chemistry methods , geometry , physics , molecule , quantum mechanics , mathematics , density functional theory
The ground state geometry of β‐propiolactone (2‐oxetanone) has been computed by the force method of Pulay, using the 4‐21 basis set. The results are compared with the available experimental data.