Volume 538, February 2012
|Number of page(s)||14|
|Section||Interstellar and circumstellar matter|
|Published online||31 January 2012|
Appendix A: Figures of the molecules discussed in the paper, the synthesis of 2-aminopropionitrile, and the ab initio potential curve
B3LYP/6-311++G(3df, 3pd) potential curve for the rotation about the C3-N4 bond. The abscissa is the H5-N4-C3-H11 dihedral angle. Conformer I has the lowest energy indicated by 0 kJ/mol for dihedral angle of 59.4°. Rotamer II is higher in energy by 8.5, and III by 7.5 kJ/mol relative to I. The corresponding dihedral angles are 179.9 and 320°, respectively. The maxima have higher energies than I by 14.1, 15.3, and 12.4 kJ/mol, respectively. The corresponding dihedral angles are 128.8, 236, and 348.9°, respectively.
|Open with DEXTER|
Appendix B: Tables of the results of ab initio calculations and spectroscopic parameters of the vibrationally excited states
CCSD/cc-pVTZ Structures of three conformers of CH3 CH(NH2)CN.
Harmonic and anharmonic vibrational fundamentals (in cm-1).
B3LYP/6-311++G(3df, 3pd) vibration-rotation α matrix (MHz) of conformer I.
Spectroscopic parameters of the vibrationally excited states.
Appendix C: Transitions of 2-aminopropionitrile observed with the IRAM 30 m telescope toward Sgr B2(N)
Transitions of 2-aminopropionitrile observed with the IRAM 30 m telescope toward Sgr B2(N).
© ESO, 2012
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