화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.24, 5896-5901, 2001
Theoretical study on potential energy surface of the interstellar molecule SiC2N
The potential energy surface of the interstellar molecule SiC2N is explored at the B3LYP/6-311G(d), QCISD/ 6-311G(d), and CCSD(T)/6-311G(2d) (single-point) levels. Eleven species including the chainlike, three-membered ring and four-membered ring structures are located as energy minima connected by twenty interconversion transition states. At the CCSD(T)/6-311G(2d) level, the lowest-lying isomer:is:linear SiCCN 1 with (II)-I-2 State followed by linear SiCNC 2 with (II)-I-2 state at 23.2 kcal/mol and two close-energy isomers, i.e., cyclic SiCCN with SiC cross-bonding 9 with (2)A " state at 28.0 kcal/mol and bent SiNCC 5 with (2)A ' State at 29.5 kcal/mol: The potential energy surface of SiC2N indicates that only the three chainlike isomers 1, 2, and 5 are kinetically stable, whereas the low-lying cyclic isomer 9 and other isomers are kinetically unstable toward conversion to more stableisomers. The results are compared with those of the well-known analogous interstellar C3N radical. The calculated bond lengths, harmonic vibrational frequencies, dipole moments, rotational :constants, and the first excitation energies may assist future laboratory and interstellar identification of the three SiC2N isomers 1, 2, and 5.