Quantum mechanical calculation of rotational constants and transition frequencies for three-component azaheterocycles - Probable interstellar molecules

Details Quantum mechanical calculation of rotational constants and transition frequencies for three-component azaheterocycles - Probable interstellar molecules Quantum mechanical calculation of rotational constants and transition frequencies for three-component azaheterocycles - Probable interstellar molecules

Oct 1989

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1989azh....66.1013z&link_type=abstract

Astronomicheskii Zhurnal (ISSN 0004-6299), vol. 66, Sept.-Oct. 1989, p. 1013-1023. In Russian.

Astronomy and Astrophysics

Astronomy

Electron Transitions, Interstellar Matter, Molecular Rotation, Quantum Mechanics, Chemical Equilibrium, Electron-Ion Recombination, Enthalpy, Molecular Energy Levels, Perturbation Theory

Scientific paper

Ab initio molecular orbital calculations using the split-valence 6-31G basis set for geometric parameter optimization and Moller-Plesset second-order perturbation theory at the level of the 6-31G(d,p) basis set for energy values are carried out for 22 and 24 electron three-component azaheterocycles. Correction for systematic errors in the basis set yields predictions of microwave frequencies for the 0(00)-1(01), 1(11)-2(12), 1(01)-2(02) and 1(01)-2(11) transitions, which can be used to identify these molecules in interstellar space. The chief means of synthesis of three-component azaheterocycles in dense interstellar clouds under equilibrium conditions is shown to be ion-molecular reactions with subsequent ion-electron recombination.

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