Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics
文献情報
I-Yun Hsiao, Yoshiaki Teranishi, Hiroki Nakamura
An accurate method is proposed to deal with such nonadiabatic transitions as those energetically inaccessible, namely, classically forbidden transitions. This is formulated by using the corresponding Zhu–Nakamura formulas and finding the optimal paths in the classically forbidden tunneling regions that maximize the overall transition probabilities. This can be done for both the nonadiabatic tunneling type (so-called normal case in electron transfer) in which two diabatic potentials have opposite signs of slopes and the Landau–Zener type (inverted case) in which two diabatic potentials have the same sign of slopes. The method is numerically demonstrated to be useful for clarifying chemical and biological dynamics.
関連文献
Tracking nitrite's deviation from Stokes–Einstein predictions with pulsed field gradient 15N NMR spectroscopy
Trent R. Graham, Yihui Wei, Eric D. Walter, Emily T. Nienhuis, Jaehun Chun, Gregory K. Schenter, Kevin M. Rosso, Aurora E. Clark
DOI: 10.1039/D3CC04168A
Spent shell as a calcium source for constructing calcium vanadate for high-performance Zn-ion batteries
Ningze Gao, Feng Li, Zhiyuan Wang, Xianghua Kong, Lei Wang, Yuanxiang Gu, Maojuan Bai
DOI: 10.1039/D3CC04440H
Development of 18F-Labeled hydrophilic trans-cyclooctene as a bioorthogonal tool for PET probe construction
Muyun Xu, Xinrui Ma, Jessica E. Pigga, He Zhang, Shuli Wang, Weiling Zhao, Huaifu Deng, Anna M. Wu, Rihe Liu, Zhanhong Wu, Joseph M. Fox, Zibo Li
DOI: 10.1039/D3CC04212J
Correction: Interface-mediated protein aggregation
Fei Tao, Qian Han, Peng Yang
DOI: 10.1039/D3CC90386A
Rhodium-catalyzed divergent dehydroxylation/alkenylation of hydroxyisoindolinones with vinylene carbonate
Jiang Nan, Lu Liang
DOI: 10.1039/D3CC03760F
Spontaneously spreading film process to improve the photovoltaic performance of organic solar cells with PHJ structure
Yetai Cheng, Xiaodong Wang, Zengliang Pei, Ya-nan Chen, Hao Lu, Yahui Liu
DOI: 10.1039/D3CC04568D
Photochemical reductive deamination of alpha-amino aryl alkyl ketones
DOI: 10.1039/D3CC04837C
Reversing the ion transport selectivity through arm modification of an artificial molecular hourglass
Wen-Long Huang, Xu-Dong Wang
DOI: 10.1039/D3CC04573K
こちらもおすすめ
3-イチチルビフェニルはどのように合成されますか?
3-イチチルビフェニルは、ビフェニルとイチプロピオニトリルを回収率約90%で反応させて合成されます。触媒は通常、亜リチウムホウ素を用います。
8-溴-5-三氟甲基喹啉はどのように合成されますか?
8-溴-5-三氟甲基喹啉は、5-トリフルオロメチル-2-メチル-1,3-ベンゼンジオールをブロモエタノールと反応させて生成します。この反応は塩基性条件下で行われ...
ジメチル4-(4,4,5,5-テトラメチル-1,3,2-ドioxaborolan-2-基)-2,6-ピリジンジカルボイル酸フェニルアミニドの代替品はありますか?
ジメチル4-(4,4,5,5-テトラメチル-1,3,2-ドioxaborolan-2-基)-2,6-ピリジンジカルボイル酸フェニルアミニドの代替品としては、4-...
N-(3,5-ヘキサクロロ-4-ピリドインイル)-8-メチオキシ-5-キノリンカーボン酸の市場動向や研究トレンドはどのようなものでしょうか?
N-(3,5-ヘキサクロロ-4-ピリドインイル)-8-メチオキシ-5-キノリンカーボン酸の市場動向は、主に産業用途での需要により影響を受けます。研究トレンドとし...
イソステアロイルグリセリルは安全ですか?
イソステアロイルグリセリルは一般的に安全性が高いとされていますが、過度な使用や個人差により皮�owsん炎などの反応が起こる可能性があります。使用前に医師に相談す...
1-(二苯甲基)-3,3-二氟-氮杂环丁烷の市場動向や研究トレンドはどうですか?
1-(二苯甲基)-3,3-二氟-氮杂环丁烷の市場動向は、医薬品や合成化学の研究分野で注目を集めています。新興研究は、該当化合物の合成改良と生体内での作用メカニズ...
3-チオフェンスチオールの物理化学的性質は何ですか?
3-チオフェンスチオールのCAS番号は7774-73-4です。結晶性の白色粉末で、分子量は122.17です。この化合物は水に微溶解し、エタノールやジクロロメタン...
2-Methyl-2-propanyl (2S)-2-(aminomethyl)-1-piperidinecarboxylateは安全ですか?
2-Methyl-2-propanyl (2S)-2-(aminomethyl)-1-piperidinecarboxylateは一定の安全性基準を満たしていま...
CAS番号1316822-90-8の化合物は安全ですか?
CAS番号1316822-90-8の化合物は安全性に関しては評価が不足していますが、一般的には生物学的に活性な物質であり、取り扱いには適切な安全防護措置が必要で...
Tert-butyl 2-(2-羟基乙基)哌嗪-1-羧酸はどのように保存すればよいですか?
Tert-butyl 2-(2-羟基乙基)哌嗪-1-羧酸は、冷暗所で保存し、直射日光から遠ざけてください。容器は密閉し、高湿度や高温を避けて保管してください。
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.











![[3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol structure [3-(2,6-Dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol structure](https://static.chemtradehub.com/structs/278/278597-30-1-5c79.webp)
![6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure 6-Bromo-3-ethyl-3H-imidazo[4,5-b]pyridine structure](https://static.chemtradehub.com/structs/103/1033202-59-3-2a8f.webp)

