Time-dependent density functional theory for resonant properties: resonance enhanced Raman scattering from the complex electric-dipole polarizability
文献情報
Abdelsalam Mohammed, Hans Ågren, Patrick Norman
Based on resonant-convergent—and thereby complex—electric-dipole polarizabilities, formulae for differential cross sections in resonant Raman spectroscopy are presented. In absorptive regions of the spectrum, there are phase delays in the induced polarization that enter the expressions for the cross sections. The theory is exemplified by calculations employing the adiabatic time-dependent density functional theory approximation, with applications on the low-lying, dipole-allowed, electronic states of a sample of molecules, including hydrogen peroxide, pyridine, and trinitrotoluene. Results obtained with the Coulomb attenuated B3LYP exchange–correlation functional are found to be more accurate than those obtained with the conventional B3LYP functional—an observation that holds not only for trinitrotoluene with its transitions of charge-transfer character but also for the other cases. The qualitative features of the resonant Raman spectra for a given molecule vary strongly from one resonance wavelength to another, which is a fact that could further facilitate the use of this spectroscopy in applications of stand-off detection of gaseous samples in ultra-low concentrations.
関連文献
Solid-state transformation of aqueous to organic electrolyte – Enhancing the operating voltage window of ‘in situ electrolyte’ supercapacitors
Desirée Leistenschneider, Lars Henning Heß, Andrea Balducci, Lars Borchardt
DOI: 10.1039/D0SE00180E
In situ investigation of supercritical CO2 assisted impregnation of drugs into a polymer by high pressure FTIR micro-spectroscopy
J.-M. Thomassin, C. Jérôme, T. Tassaing
DOI: 10.1039/C4AN01130A
Two-dimensional organic–inorganic hybrid Ruddlesden–Popper perovskite materials: preparation, enhanced stability, and applications in photodetection
Xiangxin Tian, Yongzhuan Zhang, Rongkun Zheng, Di Wei, Jingquan Liu
DOI: 10.1039/C9SE01181A
The quantity and type of ILs needed to form magnetic-heteropolyacid mesoporous catalysts and their highly performance for DBT removal
Si-Wen Li, Wei Wang, Jian-She Zhao
DOI: 10.1039/D0SE00218F
Two-dimensional boron monochalcogenide monolayer for thermoelectric material
Pushkar Mishra, Deobrat Singh, Yogesh Sonvane
DOI: 10.1039/D0SE00004C
Performance enhanced high-nickel lithium metal batteries through stable cathode and anode electrolyte interfaces
Yang Liu, Mingshan Wang, Junchen Chen, Jun Yang, Kai Wang, Zhouhong Ren, Wei Xi, Yun Huang, Jianming Zheng, Xing Li
DOI: 10.1039/D0SE00079E
Green hydrogen from anion exchange membrane water electrolysis: a review of recent developments in critical materials and operating conditions
Hamish Andrew Miller, Karel Bouzek, Jaromir Hnat, Stefan Loos, Christian Immanuel Bernäcker, Thomas Weißgärber, Lars Röntzsch, Jochen Meier-Haack
DOI: 10.1039/C9SE01240K
Adjusting the active sites of Cu and ZnO by coordination effect of H3BTC and its influence on enhanced RWGS reaction
Xin Hu, Xiaosong Hu, Qingxin Guan, Wei Li
DOI: 10.1039/D0SE00147C
Phosphorization of a Prussian blue analogue-derived Co–N–C catalyst for synchronously boosting the oxygen reduction and evolution reactions
Xiangyang Zhou, Lei Xu, Yuning Gao, Liang Li, Jingjing Tang, Juan Yang
DOI: 10.1039/D0SE00156B
こちらもおすすめ
N-乙酰基-L-精氨酸はどのように合成されますか?
N-乙酰基-L-精氨酸は、L-精氨酸をエタノールと酸化アクリル酸で反応させて得られます。この合成過程では、酸化アクリル酸がL-精氨酸のN-アミノグループに結合す...
カウウェルパリミタートを含む廃棄物はどのように処理すべきですか?
カウウェルパリミタートの廃棄物は、化学廃棄物として適切に収集し、専門的な廃棄処理業者に委託します。処理には、有害物質の除去と環境への影響最小化が重要です。温度は...
タテライル1,4,8,11-テトラエチルアセートの代替品はありますか?
タテライル1,4,8,11-テトラエチルアセートの代替品として、他のエチルエステル化合物や、有機窒素化合物が考えられます。ただし、代替品の選択は目的や使用条件に...
異丁卡因を取り扱う際の実験室安全事項は何ですか?
異丁卡因は毒性があり、皮膚や目を刺激する可能性があります。作業中は保護目鏡、防護手袋、防護マスクを使用し、ドラフトチャンバーで扱うべきです。漏えいした場合、その...
4-氯-2-丙基吡啶を取り扱う際の実験室安全事項は何ですか?
4-氯-2-丙基吡啶は有毒で、吸入や皮膚接触を避けることが重要です。PPEとしてゴーグル、マスク、長袖のガウン、手袋を使用し、ドラフトチャンバーを用いて操作しま...
9,10-脱水阿霉素について適用される法規ガイドラインは何ですか?
CAS番号80996-23-2の9,10-脱水阿霉素は、GHS分類においては第3類毒性物質に分類され、REACH規則においてはカテゴリー1の急性毒性物質とされて...
4-(3-溴苯基)噻唑-2-甲酸の物理化学的性質は何ですか?
4-(3-溴苯基)噻唑-2-甲酸の分子量は265.01です。この化合物は水に微溶です。反応性は中程度で、酸性やアルカリ性の条件下で分解する可能性があります。
3-(4-塩素フェニル)-3-オキセタニアミン塩酸塩はどの業界で使用されていますか?
3-(4-塩素フェニル)-3-オキセタニアミン塩酸塩は、医薬業界、ポリマー業界、センサー業界、半導体業界などで使用されています。この化合物は薬物開発の一部として...
氮卓斯汀杂质Eを取り扱う際の実験室安全事項は何ですか?
氮卓斯汀杂质E(CAS番号: 20526-97-0)を扱う際は、ゴーグルとシールド付きの手袋を使用し、漏洩がある場合はドラフトチャンバーを使用して処理することを...
デシシボチル-n-ブチルボルテゾミブはどのように保存すればよいですか?
デシシボチル-n-ブチルボルテゾミブは室温で保管し、直日光から遠ざけて密栓容器に保管することが推奨されます。
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![[4-(Hydroxymethyl)phenyl]acetic acid structure [4-(Hydroxymethyl)phenyl]acetic acid structure](https://static.chemtradehub.com/structs/734/73401-74-8-5a54.webp)
![(2S)-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}(phenyl)acetic acid structure (2S)-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}(phenyl)acetic acid structure](https://static.chemtradehub.com/structs/102/102410-65-1-4aa7.webp)


