Physics
Scientific paper
Dec 1995
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995molph..86.1331m&link_type=abstract
Mol. Phys., Vol. 86, No. 6, p. 1331 - 1337
Physics
16
Interstellar Molecules: Molecular Data
Scientific paper
Ab initio quantum mechanical methods were employed to study the AlNC and AlCN isomers, resulting in theoretical predictions of the equilibrium geometries, spectroscopic constants, dipole moments, relative energies, harmonic vibrational frequencies, transition state structures and the activation energy for the isomerization between the isomers. Basis sets as large as triple zeta plus double polarization plus f functions (TZ2P+f) and cc-pVQZ have been used with the self-consistent-field (SCF), configuration interaction including all single and double excitations (CISD), and coupled cluster including all single and double substitutions (CCSD) methods, as well as CCD with the effects of connected triple excitations added perturbatively (CCSD(T)). The AlNC structure is predicted to be linear and lie about 5.5 kcal mol-1 lower in energy than the AlCN isomer at the TZ2P+f CCSD(T) level of theory. The activation energy for the isomerization from AlCN to AlNC is predicted to be 6 kcal mol-1.
Ma Bo
Schaefer Henry F. III
Yamaguchi Yasuhiro
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