论文标题
自由基振动的虚拟光谱仪。 1。多乙烯和富勒烯
Virtual spectrometer for radicals vibrations. 1. Polyacenes and fullerenes
论文作者
论文摘要
已经提出了基于探索无限制的Hartree-fock近似的有效软件的虚拟振动光谱仪，已提出进行自由基的计算光谱。计算设备允许获得大分子的IR吸收和拉曼散射光谱。将讨论许多涉及萘和五苯甲苯以及Fullerenes C60和C70的测试案例，以指出光谱仪的优势，局限性和持续的发展。
A virtual vibrational spectrometer, based on efficient software exploring unrestricted Hartree-Fock approximation, has been proposed to perform computational spectroscopy of radicals. The computational device allows obtaining spectra of IR absorption and Raman scattering of large molecules. A number of test cases involving naphthalene and pentacene as well as fullerenes C60 and C70 will be discussed in order to point out strengths, limitations, and ongoing developments of the spectrometer.
