Ab initio SCF and CI study of the electronic structure of chlorine difluoride cation and anion
作者： A.B. Sannigrahi , S.D. Peyerimhoff
DOI: 10.1016/0009-2614(85)80044-0
关键词:
摘要: Ab initio SCF and CI calculations using a double-zeta plus polarization basis set have been performed on the chlorine difluoride cation (CIF2+) anion (CIF2−) to determine their ground-state electronic structure. The CIF2+ ion is predicted strongly bent (C2v) structure (bond angle = 100°) symmetric linear (Dh). adiabatic ionization potential electron affinity of radical (CIF2) has computed structures CIF2−, CIF2 CIF2− compared.
harvard.edu
elsevier.com
sci-hub.se 参考文章(12)
A.B. Sannigrahi, Sigrid D. Peyerimhoff, Ab initio SCF and CI study of the electronic structure and spectrum of the chlorine difluoride radical Chemical Physics Letters. ,vol. 114, pp. 6- 9 ,(1985) , 10.1016/0009-2614(85)85043-0
Karl O. Christe, Wolfgang Sawodny, Jacques P. Guertin, The difiluorochlorate(I) anion, ClF2-. Vibrational spectra and force constants Inorganic Chemistry. ,vol. 6, pp. 1159- 1162 ,(1967) , 10.1021/IC50052A021
K. O. Christe, J. P. Guertin, The Difluorochlorate(I) Anion, ClF2 Inorganic Chemistry. ,vol. 4, pp. 905- 908 ,(1965) , 10.1021/IC50028A030
Sigrid D. Peyerimhoff, Robert J. Buenker, Individualized configuration selection in CI calculations with subsequent energy extrapolation Theoretical Chemistry Accounts. ,vol. 35, pp. 33- 58 ,(1974) , 10.1007/PL00020553
Ronald J. Gillespie, M. J. Morton, Vibrational spectrum and structure of the difluorochlorinium(III) cation, ClF2+ Inorganic Chemistry. ,vol. 9, pp. 616- 618 ,(1970) , 10.1021/IC50085A036
Robert J. Buenker, Sigrid D. Peyerimhoff, Energy Extrapolation in CI Calculations Theoretical Chemistry Accounts. ,vol. 39, pp. 217- 228 ,(1975) , 10.1007/BF00555301
H. Lynton, J. Passmore, Crystal and Molecular Structure of Difluorochlorine(III)- hexafluoroarsenate(v), ClF2AsF6 Canadian Journal of Chemistry. ,vol. 49, pp. 2539- 2543 ,(1971) , 10.1139/V71-419
Robert J. Buenker, Sigrid D. Peyerimhoff, Werner Butscher, Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques Molecular Physics. ,vol. 35, pp. 771- 791 ,(1978) , 10.1080/00268977800100581
Steven R. Ungemach, Henry F. Schaefer, Molecular structure of the chlorine difluoride and chlorine tetrafluoride radicals. A theoretical study Journal of the American Chemical Society. ,vol. 98, pp. 1658- 1662 ,(1976) , 10.1021/JA00423A003
Thom H. Dunning, Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms Journal of Chemical Physics. ,vol. 53, pp. 2823- 2833 ,(1970) , 10.1063/1.1674408