The Infrared and Raman Spectra of Fullerene C_(70·) DFT Calculations and Correlation with C_(60)

Vincenzo Schettino; Marco Pagliai; Gianni Cardini

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Infrared and Raman Spectra of Fullerene C_(70·) DFT Calculations and Correlation with C_(60)

【24h】

The Infrared and Raman Spectra of Fullerene C_(70·) DFT Calculations and Correlation with C_(60)

机译：富勒烯C_（70·）DFT计算的红外和拉曼光谱及其与C_（60）的相关性

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A DFT calculation of the vibrational frequencies of the infrared and Raman intensities of C_(70) is reported using the B3-LYP exchange and correlation functional and the 6-31G~* basis set. It's shown that a very good fit to the known infrared and Raman active modes is obtained. Using the calculated frequencies as a base guide, a full assignment of the C_(70) vibrational frequencies is proposed. A correlation between the C_(70) and the C_(60) normal modes of vibrations is discussed.

机译：利用B3-LYP交换和相关函数以及6-31G〜*基集，对C_（70）的红外振动频率和拉曼强度进行了DFT计算。结果表明，它非常适合已知的红外和拉曼有源模式。以计算出的频率为基础，提出了C_（70）振动频率的完整分配。讨论了C_（70）和C_（60）正常振动模式之间的相关性。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第9期|共9页
作者
Vincenzo Schettino; Marco Pagliai; Gianni Cardini;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. The Infrared and Raman Spectra of Fullerene C_(70·) DFT Calculations and Correlation with C_(60) [J] . Vincenzo Schettino, Marco Pagliai, Gianni Cardini The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第9期

机译：富勒烯C_（70·）DFT计算的红外和拉曼光谱及其与C_（60）的相关性
2. Semiempirical molecular dynamics studies of C_(60)/C_(70) fullerene oxides: C_(60)O, C_(60)O_2 and C_(70)O [J] . Bo-Cheng Wang, Likey Chen, Kuei-Jen Lee, Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1999,第1期

机译：C_（60）/ C_（70）富勒烯氧化物：C_（60）O，C_（60）O_2和C_（70）O的半经验分子动力学研究
3. Raman spectra of chlorinated C_(60)and C_(70) fullerenes [J] . Cataldo Franco Fullerene science and technology . 1999,第2期

机译：氯化C_（60）和C_（70）富勒烯的拉曼光谱
4. VIBRATIONAL SPECTRA AND MOLECULAR STRUCTURE OF THE HYDROFULLERENES C_(60)H_(18), C_(60)D_(18), AND C_(60)H_(36) AS STUDIED BY IR AND RAMAN SPECTROSCOPY AND FIRST-PRINCIPLE CALCULATIONS [C] . A.A. POPOV, V.V. SENYAVIN, A.A. GRANOVSKY, NATO Advanced Research Workshop on Hydrogen Materials Science and Chemistry of Carbon Nanomaterials; 20030914-20; Sudak, Crimea(UA) . 2003

机译：红外和拉曼光谱及第一性原理研究的富勒烯C_（60）H_（18），C_（60）D_（18）和C_（60）H_（36）的振动光谱和分子结构
5. The specific heat of C(70) fullerene, nanotubes, photo-polymerized C(60) fullerene, potassium doped fullerenes, and rubidium doped fullerenes. [D] . Budraa, Nasser Khalifa. 1996

机译：C（70）富勒烯，纳米管，光聚合的C（60）富勒烯，钾掺杂的富勒烯和rub掺杂的富勒烯的比热。
6. Experimental isolation and spectroscopic characterization of squamocin acetogenin combining FT-IR FT-Raman and UV–Vis spectra with DFT calculations [O] . José Ruiz Hidalgo, Adriana Neske, Maximiliano A. Iramain, -1

机译：结合FT-IRFT-Raman和UV-Vis光谱与DFT计算的鳞球蛋白产乙酸原素的实验分离和光谱表征
7. Preparation and UV/visible spectra of fullerenes $C_{60}$ and $C_{70}$ [O] . Hare JP, Kroto HW, Taylor R 1996

机译：富勒烯$ C_ {60} $和$ C_ {70} $的制备及其紫外/可见光谱
8. Infrared and Raman Spectra of C60 and C70 Solid Films at Room Temperature. [R] . Meilunas, R. J., Chang, R. P., Liu, S., 1991

机译：室温下C60和C70固体薄膜的红外和拉曼光谱。

The Infrared and Raman Spectra of Fullerene C_(70·) DFT Calculations and Correlation with C_(60)

摘要

著录项

相似文献

相关主题

期刊订阅