Atypical intensity distribution in the Raman spectrum of 9,10-anthraquinone

被引：9

作者：

Berezin, KV ^{[1
]}

Krivokhizhina, TV ^{[1
]}

Nechaev, VV ^{[1
]}

机构：

[1] Chernyshevsky State Univ, Saratov 410026, Russia

来源：

OPTICS AND SPECTROSCOPY | 2004年 / 97卷 / 04期

关键词：

D O I：

10.1134/1.1813693

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The structure, the frequencies of the normal vibrations, and the absolute intensities of the bands in the IR and Raman spectra of 9,10-anthraquinone and its four symmetrical isotopomers are calculated in terms of the DFT/B3LYP method with the 6-31G(d) basis set. The effective harmonic force field of 9,10-anthraquinone is found by the Pulay method. A technique for directly obtaining the effective force fields without using experimental data on the frequencies of fundamental vibrations is proposed. An atypical intensity distribution in the Raman spectrum of 9,10-anthraquinone between two totally symmetric A(g) and two nontotally symmetric B-3g vibrations is found. A new interpretation of these four experimentally observed vibrational Raman bands is proposed. (C) 2004 MAIK "Nauka/Interperiodica".

引用

页码：530 / 536

页数：7

共 34 条

[1]

[Anonymous], 1984, INTRO CHEM TECHNOLOG

[2]

ANOSHIN AN, 1986, VIBRATIONAL SPECTRA

[3] Density functional theory study of vibrational spectra .8. Assignment of fundamental vibrational modes of 9,10-anthraquinone and 9,10-anthraquinone-d(8) [J].