Browsing by Subject "Ab initio calculations"

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Highly correlated ab initio study of the far infrared spectra of methyl acetate

Senent, María Luisa; Domínguez Gómez, R.; Carvajal Zaera, Miguel; Kleiner, I. (American Institute of Physics, 2013-01)

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3 COOCH3, and CH3COOCD3), searching to help experimental ...

Now showing items 1-1 of 1

Highly correlated ab initio study of the far infrared spectra of methyl acetate

Senent, María Luisa; Domínguez Gómez, R.; Carvajal Zaera, Miguel; Kleiner, I. (American Institute of Physics, 2013-01)

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH3COOCH3, CD3 COOCH3, and CH3COOCD3), searching to help experimental ...