Low temperature quantum rate coefficient of the H + CH+ reaction
文献情報
In this paper we report the first theoretical study of the title reaction. A global, single-valued model of the ground-state potential energy surface has been obtained by fitting to an extensive set of high-level ab initio calculations. The surface is found to be attractive apart from linear geometries where energy barriers appear due to conical intersections. This model was then used to calculate the reactive reactant state selected cross sections for collision energies ranging from threshold up to 4000 cm−1. These calculations were performed using our version of the Baer’s approach of the RIOSA-NIP method which is based on the use of a negative imaginary potential. We find that the reaction probability is extremely oscillatory as a function of kinetic energy as it is a case for insertion reactions with a low exoergicity. The resulting reaction rate coefficient is found to first increase slowly as a function of temperature up to a broad maximum around 20 K and then to decrease slowly when temperature keeps increasing.
関連文献
Fluorescence polarization-based detection of cancer-related mutations using target-initiated rolling circle amplification
Woo Young Kwon, Byung Seok Cha, Seokjoon Kim, Sung Hyun Hwang, Ji Min Kim, Kalishwaralal Kalimuthu, Hyun Gyu Park, Ki Soo Park
DOI: 10.1039/C9AN00429G
Serum protein biomarkers relevant to hepatocellular carcinoma and their detection
Eric Waidely, Abdul-Rahman Obaid Al-Yuobi, A. S. Bashammakh, Mohammad S. El-Shahawi, Roger M. Leblanc
DOI: 10.1039/C5AN01884F
Can we observe changes in mRNA “state”? Overview of methods to study mRNA interactions with regulatory proteins relevant in cancer related processes
C. Zurla, J. Jung, P. J. Santangelo
DOI: 10.1039/C5AN01959A
Microfluidics for the detection of minimal residual disease in acute myeloid leukemia patients using circulating leukemic cells selected from blood
Sally A. Hunsucker, Jennifer P. Waugh, Thomas C. Shea
DOI: 10.1039/C5AN01836F
FI-ICP-TOFMS for quantification of biologically essential trace elements in cerebrospinal fluid – high-throughput at low sample volume
Sarah Theiner, Anna Schoeberl, Lisa Fischer, Sophie Neumayer, Stephan Hann, Gunda Koellensperger
DOI: 10.1039/C9AN00039A
Cancer biomarker discovery using DNA aptamers
Cheng Jin, Jin Li, Xiaobing Zhang
DOI: 10.1039/C5AN01918D
Toward ultrasensitive and fast colorimetric detection of indoor formaldehyde across the visible region using cetyltrimethylammonium chloride-capped bone-shaped gold nanorods as “chromophores”
Wei Duan, Ao Liu, Qing Li, Zhiwei Li, Cong-ying Wen, Zhixiong Cai, Shiming Tang, Xiyou Li
DOI: 10.1039/C9AN00694J
ATR-FTIR spectroscopy coupled with chemometric analysis discriminates normal, borderline and malignant ovarian tissue: classifying subtypes of human cancer
Helen F. Stringfellow, Francis L. Martin
DOI: 10.1039/C5AN00939A
こちらもおすすめ
3-(5-フェニル-2-ファイル)-プロパン酸の市場動向や研究トレンドはどうですか?
この化合物の市場動向は不明ですが、類似化合物の需要は化学繊維、医薬品、農薬分野で安定しています。研究トレンドとしては、該当化合物の生物学的活性の評価や、その他の...
3- Chloro-1H-indazol-5-olはどのように保存すればよいですか?
3- チロロ-1H-吲唑-5-醇は遮光し、直射日光を避けて、温度は室温を推奨し、密閉容器に保存してください。
L-(1-~13~C)メチオニンの市場動向や研究トレンドはどうですか?
L-(1-~13~C)メチオニンは、医薬品やバイオテクノロジー分野での研究が増加しており、その価格は安定しています。新興研究分野では、代謝解析や遺伝子機能解析で...
1,3-フェニレンビスメチレンビスアクリレートは安全ですか?
1,3-フェニレンビスメチレンビスアクリレートは一般的に安全ですが、直接皮膚に触れる場合は保護用具を使用することを推奨します。高濃度の蒸気が吸入された場合は呼吸...
丹参醇Aはどのように保存すればよいですか?
丹参醇Aは、直射日光を避けて室温で保存し、密栓容器に入れることをお勧めします。適切な保存条件は、安定性を保ち、安全性を確保する上で重要です。
4-メチル-2-(1,1,1-三フロロ-2-メチルプロパニル)ピリドインとは何ですか?
CAS番号1378865-93-0の4-メチル-2-(1,1,1-三フロロ-2-メチルプロパニル)ピリドインは、合成化学分野で用いられる有機化合物の一種です。こ...
N-フェニルベンジル-2-クロロ酢氨を取り扱う際の実験室安全事項は何ですか?
N-フェニルベンジル-2-クロロ酢氨は毒性があり、皮膚や粘膜に刺激を与えます。取り扱う際には、保護眼鏡、手袋、ゴーグルを着用することを強く推奨します。ドラフトチ...
UCN-02を取り扱う際の実験室安全事項は何ですか?
UCN-02は毒性は低いですが、人体への直接的な接触は避けるべきです。PPE要件はグローブと顔面保護具を着用することです。ドラフトチャンバーを使用して漏洩を処理...
N-[3-[2-(二甲基氨基)乙氧基]-4-甲氧基苯基]-2'-甲基-4'-(5-甲基-1,2,4-恶二唑-3-基)-[1,1'-联苯]-4-甲酰胺を取り扱う際の実験室安全事項は何ですか?
手袋と保護眼鏡を着用し、漏洩時には吸気防止装置を使用してください。室温、乾燥した場所に保管し、直日光から隔離してください。SDS(安全データシート)を参照してく...
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.














