Virtual vibrational spectrometer for sp2 carbon clusters. 1. Polycyclic benzenoid-fused hydrocarbons

A virtual vibrational spectrometer HF-Spectrodyn, based on efficient computational codes and exploring both restricted and unrestricted Hartree-Fock approximations, is proposed to perform computational vibrational spectroscopy of large sp2 carbon clusters. The computational device allows obtaining one-quantum harmonic spectra of IR absorption and Raman scattering of closed-shell and open-shell molecules. The spectrometer facilities are manifested for the sp2 hydrocarbons on the example of polyacenes (naphthalene and pentacene) and polycyclic benzenoid-fused compounds (coronene as well as (5,5) and (9,9) periacenes). The observed trends disclose a new spectrometric approach for the consideration of vibrational spectra of the molecules in terms of standard valence bonds subjected to particular structural and atomic-content affects. © 2021 Taylor & Francis Group, LLC.

Авторы
Издательство
Taylor and Francis Inc.
Язык
Английский
Статус
Опубликовано
Год
2021
Организации
  • 1 Peoples’ Friendship University, RUDN University of Russia, Moscow, Russian Federation
Ключевые слова
Computational vibrational spectroscopy; open-shell molecules; spectrometric approach; spectroscopy trends; virtual spectrometer
Дата создания
20.04.2021
Дата изменения
20.04.2021
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/72324/