The structure of carbon trioxide | Zendy

Pople John A. | Zendy; Seeger Ute | Zendy; Seeger Rolf | Zendy; Schleyer Paul V. R. | Zendy

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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.

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