The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment
Samo za registrovane korisnike
2014
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C84 isomer of D2 symmetry is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results.
Izvor:
Diamond & Related Materials, 2014, 44, 44-48Kolekcije
Institucija/grupa
Mašinski fakultetTY - JOUR AU - Jovanović, Tamara AU - Koruga, Djuro AU - Jovančićević, B. PY - 2014 UR - https://machinery.mas.bg.ac.rs/handle/123456789/5281 AB - The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C84 isomer of D2 symmetry is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results. T2 - Diamond & Related Materials T1 - The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment EP - 48 SP - 44 VL - 44 DO - 10.1016/j.diamond.2014.02.004 ER -
@article{ author = "Jovanović, Tamara and Koruga, Djuro and Jovančićević, B.", year = "2014", abstract = "The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C84 isomer of D2 symmetry is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results.", journal = "Diamond & Related Materials", title = "The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment", pages = "48-44", volume = "44", doi = "10.1016/j.diamond.2014.02.004" }
Jovanović, T., Koruga, D.,& Jovančićević, B.. (2014). The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment. in Diamond & Related Materials, 44, 44-48. https://doi.org/10.1016/j.diamond.2014.02.004
Jovanović T, Koruga D, Jovančićević B. The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment. in Diamond & Related Materials. 2014;44:44-48. doi:10.1016/j.diamond.2014.02.004 .
Jovanović, Tamara, Koruga, Djuro, Jovančićević, B., "The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment" in Diamond & Related Materials, 44 (2014):44-48, https://doi.org/10.1016/j.diamond.2014.02.004 . .