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Crystal orbital study of polycarbonyl
Author(s) -
Podeszwa Rafał,
Bartlett Rodney J.
Publication year - 2003
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.10655
Subject(s) - equidistant , metastability , chemistry , perturbation theory (quantum mechanics) , density functional theory , crystal (programming language) , molecular orbital , computational chemistry , molecular physics , atomic physics , molecule , physics , quantum mechanics , geometry , mathematics , organic chemistry , computer science , programming language
We present crystal orbital calculations of polymeric carbon monoxide (polycarbonyl) by means of Hartree–Fock (HF), density functional theory (DFT), and second‐order many‐body perturbation theory [MBPT(2)] methods. The calculations are performed with improved integral evaluation routines. The results include optimized geometries obtained with HF and DFT methods and MBPT(2) correlation energies calculated at fixed geometry. The chain forms a zig‐zag of equidistant carbonyl groups. The results indicate the relative stability of polycarbonyl and may suggest the possibility of experimental detection of metastable forms of the polymer. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003