AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE NCL2 RADICAL

	AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE NCL2 RADICAL
	CAI, ZL; BAI, JL
刊名	THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
	1994-12-10
卷号	121 页码:219-224
ISSN号	0166-1280
文献子类	Article
英文摘要	The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low-lying electronic states X(2)B(1), (2)A(1) B-2(2) and (2)A(2) Of the NCl2 radical have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculations indicate that the X B-2(1) --> (2)A(2) transition may correspond to the (X) over tilde --> (A) over tilde band system which lies between 275 and 314 nm in the absorption spectrum reported in A.G. Briggs and R.G.W. Norrish, Proc. R. Soc. London, A278 (1964) 27; T.C. Clark and M.A.A. Clyne, Trans. Faraday Soc., 65 (1969) 2994; V.V. Azatyan, R.R. Borodulin and N.M. Rubtsov, Dokl. Akad. Nauk SSSR, 249 (1980) 1375; V.V. Azatyan, R.R. Borodulin and N.M. Rubtsov, Dokl. Phys. Chem., 249 (1980) 1056. Our calculated excitation energies for X B-2(1) --> (2)A(1) and X B-2(1) --> (2)A(2), vibrational frequencies for the X B-2(1) and (2)A(2) states and the geometry for the X B-2(1) State are in agreement with available experimental data. The electronic transition dipole moments, oscillator strengths for the (2)A(1) --> X B-2(1) and (2)A(2) --> X B-2(1) transitions and radiative lifetimes for the (2)A(1) and (2)A(2) states are calculated based on the MRSDCI wavefunctions, predicting value of the radiative lifetime for the (2)A(1) State also in reasonable agreement with experiment.
WOS关键词	GAUSSIAN BASIS FUNCTIONS ; FIRST-ROW ATOMS ; MOLECULAR CALCULATIONS ; STATES ; ION
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:A1994PX74400027
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/167788]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	CAI, ZL
作者单位	CHINESE ACAD SCI,DALIAN INST CHEM PHYS,MOLEC REACT DYNAM STATE KEY LAB,DALIAN 116023,PEOPLES R CHINA
推荐引用方式 GB/T 7714	CAI, ZL,BAI, JL. AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE NCL2 RADICAL[J]. THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,1994,121:219-224.
APA	CAI, ZL,&BAI, JL.(1994).AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE NCL2 RADICAL.THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE,121,219-224.
MLA	CAI, ZL,et al."AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE NCL2 RADICAL".THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE 121(1994):219-224.