A comparison of theoretical models for interpreting the photoelectron spectrum of borazine

✍ Scribed by Wayne P. Anderson; W.Daniel Edwards; Michael C. Zerner; Sylvio Canuto

• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 535 KB
• Volume: 88
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)83365-4

✦ Synopsis

Rcccivcd 23 Dcccmbcr 1981; in final form 23 rcbruary I982 Ab initlo and lNDO/S ~~lculal~ons WAC carried OUI on borazinc and the boraunc radical ation. ~hc rust three bands of the photoclcctron Spectra arc Well predicted from the molecular orbllnl struclurc of the nculra1,dlscrcp.mc~e.s for the In&r-energY bands are resolved by P configuration interaction study of the radal callon 1. Introduction The photoelectron spectrum of borazme was reported several years ago [l-3]. However, assignment of the bands in the spectrum has not been clearly resolved. Lloyd and Lynaugh [2] used Intensity arguments, vi. brational fme structure and results of semi-empmcal molecular orbital calculations [4,5] as a basis for their assignments. Goner et al. [3] reassigned some of the bands on the basis of the results of theu CNDO/S caicuiation and an ab initio calculation [6]. Since these interpretations were based upon Koopmans' theorem and the numerical agreement between calculated and observed values was poor beyond the third ionization, we consIdered it important to determine whether A/Z(SCF) and RHF Cl results support the conclusions reached previously [3]. Therefore, we have carried out INDO/S and ab mitio calculations on borazine, B~NJH~, and the bonzine cation (radical), B3N,H6+, in order to examine this question.