The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters

Abstract The impact of spectroscopical data, obtained via quantum chemical methods, on the interpretation of infrared spectra is illustrated for small carbon clusters C 2 (n ⩽ 11). It is shown that the assignment of Thompson, DeKock, and Weltner should be completely revised. A survey of the new assignments is presented.

[1]  D. Huffman,et al.  Combined infrared and ultraviolet-visible spectroscopy matrix-isolated carbon vapor , 1990 .

[2]  W. Graham,et al.  Observation of an infrared frequency of the C4 molecule , 1989 .

[3]  M. Dewar,et al.  Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .

[4]  J. Stewart,et al.  MOPAC Manual. A General Molecular Orbital Package. Fourth Edition. , 1987 .

[5]  R. Gijbels,et al.  Ab initio study of the structure, infrared spectra, and heat of formation of C4 , 1991 .

[6]  Michael J. S. Dewar,et al.  Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method , 1975 .

[7]  R. Gijbels,et al.  Note on the vibrational spectrum of C4 and C5 , 1989 .

[8]  Eamonn F. Healy,et al.  Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .

[9]  L. J. Schaad,et al.  Ab initio second order Møller-Plesset calculation of the vibrational spectra of C4 clusters , 1987 .

[10]  N. Moazzen-Ahmadi,et al.  Diode laser spectroscopy of gas phase C5: The ν3 fundamental and associated hot bands , 1989 .

[11]  J. Heath,et al.  Infrared laser absorption spectroscopy of the ν4(σu) fundamental and associated ν11(πu) hot band of C7: Evidence for alternating rigidity in linear carbon clusters , 1991 .

[12]  J. Almlöf,et al.  Structure and infrared spectroscopy of the C11 molecule , 1991 .

[13]  R. Gijbels,et al.  A critical comparison of MINDO/3, MNDO, AM1, and PM3 for a model problem: Carbon clusters C2‐C10. An ad hoc reparametrization of MNDO well suited for the accurate prediction of their spectroscopic constants , 1990 .

[14]  R. L. Dekock,et al.  Spectroscopy of carbon molecules. IV. C4, C5, C6 (and C9) , 1971 .

[15]  M. Gruebele,et al.  Diode-laser absorption spectroscopy of supersonic carbon cluster beams: the nu 3 spectrum of C5. , 1989, Science.

[16]  J. Heath,et al.  The structure of the C4 cluster radical , 1991 .

[17]  G. Herzberg,et al.  Analysis of the 4050-Å Group of the C_{3} Molecule. , 1965 .

[18]  M. Vala,et al.  Correlation of infrared and UV-visible bands of matrix-isolated carbon clusters , 1991 .

[19]  P. Botschwina,et al.  A theoretical investigation of C5 , 1989 .

[20]  J. Heath,et al.  The C9 cluster: structure and infrared frequencies. , 1990, The Journal of chemical physics.

[21]  R. Gijbels,et al.  Ab initio study of the infrared spectra of linear Cn clusters (n=6–9) , 1990 .

[22]  M. Vala,et al.  Infrared spectrum of the ionic cyclic C+5 cluster in an argon matrix , 1990 .

[23]  William Weltner,et al.  Carbon molecules, ions, and clusters , 1989 .

[24]  M. Vala,et al.  C5 molecule: Structure and infrared frequencies , 1989 .

[25]  J. Heath,et al.  The ν5 band of C7 , 1991 .

[26]  J. Stewart.  Optimization of parameters for semiempirical methods I. Method , 1989 .

[27]  David H. Magers,et al.  Stability and properties of C4 isomers , 1988 .