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Glyoxal, CHO a

Glyoxal, (CHO)2.—There have been a number of calculations on the ground state of this molecule, and very recently a more detailed study of several excited states. [Pg.36]

Ha281 also used a standard geometry for both cis and trans forms and with a near DZ basis he obtained a value of only 13 kJ for the cis-trans separation. This result is probably because the choice of geometry was far from the optimum. Pople and co-workers282 obtained a lower energy with a 4-31G basis set which should be less than DZ quality. [Pg.36]

Sundberg and Cheung283 used a somewhat smaller than DZ basis set and per- [Pg.36]

Ab initio Calculations on Molecules containing Five or Six Atoms [Pg.37]

A more extensive set of geometry optimization calculations was reported by Dykstra and Schaefer.285 A contracted DZ basis gave a lower SCF energy than in previous work and the results for the cis-trans separation are compared with the earlier work in Table 9. All five structural parameters were optimized and shown to give improvements in the results. The nature of the molecular orbitals was analysed in detail. Table 9 summarizes the results for the ground state. [Pg.37]




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Glyoxal, (CHO)

Glyoxalate

Glyoxalic

Glyoxals

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