Group Theoretical Analysis of Vibrational Modes, Rovibronic Levels and Nuclear Spin Statistics of extended aromatic C48N12 Azafullerene

Journal Article · Wed Mar 17 00:00:00 EST 2004 · Chemical Physics Letters

OSTI ID:15013926

Balasubramanian, K

We have presented a group theoretical analysis of the vibrational modes and rovibronic levels of a novel extended aromatic C{sub 48}N{sub 12} azafullerene. The nuclear spin multiplets and statistical weights of {sup 14}N spin-1 bosons, vibrational and rotational analysis and computed vibrational spectra are provided. We have also predicted the properties of the {sup 3}A{sub u}, {sup 3}E{sub g}, and {sup 3}E{sub u} excited states of C{sub 48}N{sub 12} that lie 1.9 eV above the {sup 1}A{sub g} ground state, and that the {sup 3}E{sub g} and {sup 3}E{sub u} states would undergo Jahn-Teller distortion into chiral structures with no symmetry and an achiral structure with C{sub i} symmetry.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 15013926
• Report Number(s): UCRL-JRNL-203050; CHPLBC; TRN: US200803%%960
• Journal Information: Chemical Physics Letters, Journal Issue: 1; ISSN 0009-2614
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
AROMATICS
BOSONS
EXCITED STATES
GROUND STATES
MULTIPLETS
SPECTRA
SPIN
STATISTICS
SYMMETRY