ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

The structure of carbon trioxide (1980)

Pople, John A. ; Seeger, Ute ; Seeger, Rolf ; [et al.]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 1 (1980), S. 199-203

add to mindlist on the mindlist

Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Open (1) and cyclic (2) singlet forms of CO3 were investigated by means of ab initio calculations. At the highest level of theory employed, MP2/6-31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO2 and O(3P). The open form 1 has a long O—O bond and can be regarded as a weak dative complex between CO2 and a singlet oxygen atom.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540010215

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit