Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies
文献情報
Chaoqun Zhang, Hannah Korslund, Lan Cheng
Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported. The spin–orbit mixing of 2Π and 2Δ is found to be an order of magnitude smaller than previously reported in the literature. Together with the measurement of the lifetime of the A′2Δ3/2 state, it implies an enhanced capability of a narrow-line cooling scheme to bring YO to sub-recoil temperature. The computed electronic transition properties also support a four-photon scheme to close the leakage of the A2Π1/2 ↔ X2Σ1/2+ cycle through the A′2Δ3/2 state by repumping the A′2Δ3/2 state to the B2Σ1/2+ state, which subsequently decays back to X2Σ1/2+. Relativistic coupled-cluster methods, capable of providing accurate spectroscopic parameters that characterize the local potential curves and hence of providing accurate Franck–Condon factors, appear to be promising candidates for accurate calculation of properties for laser-coolable molecules.
おすすめジャーナル

Polycyclic Aromatic Compounds

Electroanalysis

Journal of Asian Natural Products Research

Bioorganic & Medicinal Chemistry

Atomization and Sprays

Journal of the Indian Institute of Science

Critical Reviews in Solid State and Materials Sciences

Topics in Catalysis

Medicinal Chemistry Research

Main Group Chemistry
関連文献
Probing the hydrogen-bond network of watervia time-resolved soft X-ray spectroscopy
Nils Huse, Haidan Wen, Dennis Nordlund
DOI: 10.1039/B822210J
Bifunctional polyacrylamide based polymers for the specific binding of hexahistidine tagged proteins on gold surfaces
Lucas B. Thompson, Nathan H. Mack, Ralph G. Nuzzo
DOI: 10.1039/B920713A
Surface-enhanced IR–visible sum frequency generation vibrational spectroscopy
Qifeng Li, Chiung Wen Kuo, Zheng Yang, Peilin Chen, Keng C. Chou
DOI: 10.1039/B821045D
Nucleation and growth of atomic layer deposition of HfO2 gate dielectric layers on silicon oxide: a multiscale modelling investigation
DOI: 10.1039/B821502B
Jet-cooled spectroscopy of paracetamol
Joseph M. Beames, Andrew J. Hudson
DOI: 10.1039/B923202H
Surface chemistry of carbon-templated mesoporous aluminas
Ferdi Schüth, Helmut Knözinger
DOI: 10.1039/B821505G
Effect of polymer, poly(ethylene glycol)(PEG-400), on solvent and rotational relaxation of coumarin-480 in an ionic liquid containing microemulsions
Rajib Pramanik, Souravi Sarkar, Chiranjib Ghatak, Palash Setua, Nilmoni Sarkar
DOI: 10.1039/B922867E
Self-assembled monolayers of polar molecules on Au(111) surfaces: distributing the dipoles
David A. Egger, Ferdinand Rissner, Gerold M. Rangger, Oliver T. Hofmann, Lukas Wittwer, Georg Heimel, Egbert Zojer
DOI: 10.1039/B924238B
こちらもおすすめ
噻奈普汀乙酯の物理化学的性質は何ですか?
CAS番号66981-77-9の噻奈普汀乙酯は、結晶性白色粉末であり、分子量は476.9 g/molです。この化合物は水に溶けにくく、一般的には有機溶媒で溶解し...
アミピシリン不純物Fとは何ですか?
アミピシリン不純物Fは、CAS番号124774-48-7の化合物です。これは、抗生物質アミピシリンの生産過程で生成される不純物の一つであり、(4S)-2-({[...
イリジウム(I)ヘキサフルオロフォスファートの代替品はありますか?
イリジウム(I)ヘキサフルオロフォスファートの代替品として、他の有機金属化合物や非有機金属化合物が使用されることがあります。具体的には、ダイゾニウム塩や他の金属...
含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物はどのように処理すべきですか?
含有3-(苯氧基甲基)苯硼酸频那醇酯の廃棄物は、安全な方法で処理する必要があります。まず、廃棄物を適切な容器に収集し、避けて保管します。次に、専門の廃棄処理業者...
2-甲基辛-1-醇を取り扱う際の実験室安全事項は何ですか?
取り扱う際は、密閉のゴーグルと手袋を着用することが推奨されます。ドラフトチャンバーを使用し、漏洩時には速やかに取り扱いを中止し、適切な排気設備を使用してください...
3α-アセトキノイドコレステロールエステルはどのように保存すればよいですか?
3α-アセトキノイドコレステロールエステルは、常温から低温(0-5℃)の暗所で保存し、密閉容器に入れることで安定性を保つことが推奨されます。また、湿気や酸素から...
2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸の主な用途は何ですか?
2-ぶンジロキシ-4-(トリフルオロメチル)フェノルビノン酸は、化学合成の触媒としての使用や、医薬品の合成材料としての役割があります。また、特定の合成路線で使用...
(2S,3R)-2-氨基-3-甲基丁二酸はどのように合成されますか?
(2S,3R)-2-氨基-3-甲基丁二酸は、2-ヒドロキシ-3-メチル丁酸とアミノ化反応を行うことで合成されます。触媒としてジクロロメタンが使用され、選択性と収...
1-Benzyl-2-phenyl-1H-imidazoleはどのように保存すればよいですか?
この化合物は常温で避けてください。直射日光を避け、密閉容器で保存し、湿気を防水の容器に入れ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.
![N-[(1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)ethanediamide structure N-[(1S,2R,4S)-2-Amino-4-(dimethylcarbamoyl)cyclohexyl]-N'-(5-chloro-2-pyridinyl)ethanediamide structure](https://static.chemtradehub.com/structs/480/480452-37-7-0898.webp)



![N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine structure N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-beta-phenyl-L-phenylalanine structure](https://static.chemtradehub.com/structs/201/201484-50-6-c2fc.webp)