摘要
采用分子轨道从头计算方法，研究了NFCl自由基的基态（X2A″）和激发态（12A′，22A′）．得到了它们的平衡构型和谐振频率．计算确认了第一激发态（12A′）．研究表明第一激发态的平衡构型是弯曲构型，而非前人建议的线形构型．实验观察到的位于300－400nm的吸收谱带归属于12A′←X2A″跃迁．
The NFCl radical has been postulated as one of the intermediate species formed during the sometimes explosive decomposition of the halogen amines[1]. In 1993, Zarubiako and Gilbert[2] generated the NFCl radical for the first time and measured its infrared spectrum. The absorbances at 720 and 917 cm(-1) were assigned to the N-Cl and N-F stretches, respectively, and the geometry of the ground state was reported[3]. In 1994, the UV absorption spectrum of the NFCl radical was studied[3]. The absorption band ranged from 300 to 400 nm with a maximum at 360 nm was observed. The band was assigned to the transition from the ground state to the first excited state involving a progression in v(1) (the bending mode). A linear structure for the first excited was suggested[3]. To our knowledge, no theoretical studies on this radical have been reported in the literature. In this paper, we report out ab initio molecular orbital studies on the ground and excited states of the NFCl radical.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第2期105-108,共4页
Acta Physico-Chimica Sinica
