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The structure of carbon trioxide
Author(s) -
Pople John A.,
Seeger Ute,
Seeger Rolf,
Schleyer Paul V. R.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010215
Subject(s) - trioxide , computational chemistry , singlet state , chemistry , electronic correlation , dissociation (chemistry) , ab initio , ab initio quantum chemistry methods , atom (system on chip) , molecule , atomic physics , organic chemistry , physics , sulfur , computer science , embedded system , excited state
Open ( 1 ) and cyclic ( 2 ) singlet forms of CO 3 were investigated by means of ab initio calculations. At the highest level of theory employed, MP 2/6‐31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO 2 and O( 3 P ). The open form 1 has a long OO bond and can be regarded as a weak dative complex between CO 2 and a singlet oxygen atom.