AB-INITIO STUDY OF THE ELECTRONIC-SPECTRUM OF THE NCL2 RADICAL | |
CAI, ZL; BAI, JL | |
刊名 | THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
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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. |
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