A Theoretical Study on the NFCl Radical

作者：Wang Zhixiang; Liu Ruozhuang^*; Huang Mingbao

来源：Acta Physico - Chimica Sinica, 1996, 12(2): 105-108.

DOI：10.3866/PKU.WHXB19960203

• Ab initio
• NFCl radical
• Excited state

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.

• 出版日期1996
• 单位北京师范大学; 中国科学院