화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.16, 4038-4041, 2002
Matrix infrared spectra and quasirelativistic DFT studies of ThS and ThS2
Laser-ablated thorium atoms react with discharged sulfur vapor during co-condensation in excess argon at 7 K. The ThS fundamental is observed at 474.7 cm(-1), and the v, and v, modes for ThS2 are observed at 451.4 and 431.5 cm(-1), respectively, based on sulfur-34 substitution and infrared spectra of sulfur 32, 34 mixtures. Sulfur isotopic nu(3) vibrational frequencies for ThS2 indicate a 112 +/- 5degrees upper limit for the S-Th-S bond angle. Quasirelativistic DFT calculations performed on ThS and ThS2 find that ThS has the (1)Sigma(+) ground state, and ThS2 has the (1)A(1) ground state with a bond angle of 111.6degrees. Calculated vibrational frequencies are in excellent agreement with the observed values, and support this first identification of molecular thorium sulfides.
트위터로 공유하기 페이스북으로 공유하기 구글플러스에 공유하기 카카오스토리에 공유하기