Collisional excitation of interstellar PO(X2Π) by He: new ab initio potential energy surfaces and scattering calculations
文献情報
François Lique, Izaskun Jiménez-Serra, Serena Viti, Sarantos Marinakis
We present the first ab initio potential energy surfaces (PESs) for the PO(X2Π)–He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO–He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.
関連文献
Palladium-catalyzed selective synthesis of 3,4-dihydroquinazolines from electron-rich arylamines, electron-poor arylamines and glyoxalates
Jie Wang, Xing-Yu Zhang, Guo-Kai Jia, Zhong Cao, Zilong Tang, Xianyong Yu, Xinhua Xu
DOI: 10.1039/C8OB01005F
Covalent capture of OGT's active site using engineered human-E. coli chimera and intrastrand DNA cross-links
William Copp, Christopher J. Wilds
DOI: 10.1039/C8OB02453G
RNA-based boronate internucleosidic linkages: an entry into reversible templated ligation and loop formation
Alejandro Gimenez Molina, Ivan Barvik, Sabine Müller, Jean-Jacques Vasseur, Michael Smietana
DOI: 10.1039/C8OB02182A
Recent developments in functionalization of acyclic α-keto amides
Alagesan Muthukumar, Subramani Sangeetha, Govindasamy Sekar
DOI: 10.1039/C8OB01423J
Rh-Catalyzed aminative dearomatization of 2-naphthols
Hang-Fei Tu
DOI: 10.1039/C8OB02592D
Four novel sesquiterpenoids with their anti-Alzheimer's disease activity from Nardostachys chinensis
Pei-Qian Wu, Yi-Fan Yu, Ye Zhao, Chun-Xue Yu, De-Juan Zhi, Feng-Ming Qi
DOI: 10.1039/C8OB02319K
Synthesis of 2-aminobenzophenones through acylation of anilines with α-oxocarboxylic acids assisted by tert-butyl nitrite
Xinying Zhang, Xuesen Fan
DOI: 10.1039/C8OB01846D
Copper-catalyzed synthesis of 2-aminophenyl benzothiazoles: a novel approach
Chandra Mohan Kurmarayuni, Baby Ramana Mutchu, Ramana Tamminana, Hari Babu Bollikolla
DOI: 10.1039/C8OB02018C
A DFT/PCM-based methodology for predicting solvolytic reactivities of organic carbonates
Mirela Matić, Bernard Denegri
DOI: 10.1039/C8OB00917A
Tetraphenylethylene conjugated p-hydroxyphenacyl: fluorescent organic nanoparticles for the release of hydrogen sulfide under visible light with real-time cellular imaging
C. Parthiban, Pavithra M., L. Vinod Kumar Reddy, Dwaipayan Sen, Melvin Samuel S., N. D. Pradeep Singh
DOI: 10.1039/C8OB01629A
こちらもおすすめ
2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか?
2-ヒドロキシ-5-ニトロベンジンブロモイドは特定の化学反応に適しているため、代替品は限られています。しかし、同様の構造を持つ2-ヒドロキシ-4-ニトロベンジン...
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか?
N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドは有毒で、皮膚や粘膜に刺激を与える可能性があります。...
1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか?
この化合物は、新規治療薬の開発に注目されています。市場では、その有効性と安全性が評価され、研究分野では、分子生物学と医薬化学の新たな発見が期待されています。
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか?
Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide は主に医薬品開発やポ...
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか?
メチル6-アミノ-5-クロロピリジン-2-カーボイル酸(CAS番号: 1256794-05-4)の使用には、GHS( Globally Harmonized S...
エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか?
取り扱いには、耐薬品性の容器を使用し、通気性の良い場所で操作することを推奨します。漏れ時は、SDS(安全データシート)を参照して適切な措置を取ること。手洗いと洗...
(S)-3-ベンZYルピペリジン塩酸塩とは何ですか?
(S)-3-ベンZYルピペリジン塩酸塩は、CAS番号1258940-00-9で表される化合物です。これは、(S)-3-苯基哌啶的盐酸盐であり、主に医薬品の原料と...
3,5-二甲基金剛胺の主な用途は何ですか?
3,5-二甲基金剛胺は、主に医薬品の原料として使用され、また抗うつ薬や抗アルツハイマー薬の開発に利用されます。さらに、化粧品や食品添加物の製造でも重要な役割を果...
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか?
ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステル (CAS番号: 1398066-13-1) の代替品には、ビス(2-エチルヘキシル)フェノールカルボ...
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.











![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://static.chemtradehub.com/structs/909/909187-64-0-f54f.webp)


![1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure 1-[3-(4-Morpholinylsulfonyl)phenyl]methanamine structure](https://static.chemtradehub.com/structs/933/933989-32-3-51af.webp)