Explicitly correlated potential energy surface of the CO2–CO van der Waals dimer and applications
文献情報
Leonid Shirkov, Nejm-Eddine Jaidane, Majdi Hochlaf
The four-dimensional-potential energy surface (4D-PES) of the CO2–CO van der Waals complex is generated using the explicitly correlated coupled cluster with single, double, and perturbative triple excitation (CCSD(T)-F12) method in conjunction with the augmented correlation-consistent triple zeta (aug-cc-pVTZ) basis set. This 4D-PES is developed over the set of inter-molecular coordinates and where the CO2 and CO monomers are treated as rigid rotors. Afterwards, analytic fits of this 4D-PES are carried out. In addition to the already known C-bound and O-bound stable structures of CO2–CO, we characterise a new isomer: it has a T-shaped structure where the O atom of the CO2 moiety points into the centre of mass of CO. We also find the saddle points connecting these minimal structures. This new isomer may play a role during the intramolecular isomerization processes at low energies. Then, the 4D-PES expansion is incorporated into bound vibrational state computations of C-bound and O-bound complexes. We also computed the temperature dependence of the second virial coefficient for CO2–CO. A good agreement with experiments is found.
関連文献
Charge transport parameters for carbon based nanohoops and donor–acceptor derivatives
Ángel José Pérez-Jiménez, Juan-Carlos Sancho-García
DOI: 10.1039/C8CP06727A
Nuclear spin singlet states as magnetic on/off probes in self-assembling systems
DOI: 10.1039/C8CP04448A
Ab initio interatomic potentials and transport properties of alkali metal (M = Rb and Cs)–rare gas (Rg = He, Ne, Ar, Kr, and Xe) media
Alexander A. Medvedev, Vladimir V. Meshkov, Andrey V. Stolyarov, Michael C. Heaven
DOI: 10.1039/C8CP04397C
Orientation of nitro-group governs the fluorescence lifetime of nitrobenzoxadiazole (NBD)-labeled lipids in lipid bilayers
Šárka Pokorná, Martin Hof, Mariana Amaro
DOI: 10.1039/C8CP06064A
Stationary polaron properties in organic crystalline semiconductors
Marcelo Lopes Pereira Junior, Rafael Timóteo de Sousa Júnior, Geraldo Magela e Silva
DOI: 10.1039/C8CP06915H
Pronounced changes in atomistic mechanisms for the Cl− + CH3I SN2 reaction with increasing collision energy
Subha Pratihar, Maria Carolina Nicola Barbosa Muniz, Xinyou Ma, Itamar Borges, Jr., William L. Hase
DOI: 10.1039/C8CP06198J
Emulsions stabilized with mixed SiO2 and Fe3O4 nanoparticles: mechanisms of stabilization and long-term stability
M. Koroleva, D. Bidanov, E. Yurtov
DOI: 10.1039/C8CP05292A
First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructures
Song Li, Jyh-Pin Chou, Jie Wei, Huaizhong Xing, Alice Hu
DOI: 10.1039/C8CP03508C
Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism
Te-Chun Chu, Zachary J. Buras, Patrick Oßwald, Mengjie Liu, Mark Jacob Goldman, William H. Green
DOI: 10.1039/C8CP06097E
こちらもおすすめ
四氢-3-呋喃羧酰胺を含む廃棄物はどのように処理すべきですか?
四氢-3-呋喃羧酰胺を含む廃棄物の処理は、まず安全に収集し、化学的処理または専門廃棄処理を行うことが推奨されます。高温焼却は一般的な選択肢ですが、環境保護の観点...
DIMETHYL 3-AMINO-2,5-THIOPHENEDICARBOXYLATEについて「に適用される法規ガイドラインは何ですか」
DIMETHYL 3-AMINO-2,5-THIOPHENEDICARBOXYLATE(CAS番号: 785803-74-9)は、GHS( Globally H...
5-フェニル-2,2'-ビピリジンはどのように合成されますか?
5-フェニル-2,2'-ビピリジンは、ピリジン環とフェニル基を有する化合物から合成されます。一般的な合成方法は、4-ブロミノ苯と2,2'-ビピリジンの窒素上的ウ...
三溴甲基苯砜とは何ですか?
三溴甲基苯砜はCAS番号17025-47-7の化合物で、(Tribromomethyl)sulfonyl]benzeneと呼ばれています。この物質は、芳香族化合...
四氢吡喃-4,4-二甲酸二甲酯を含む廃棄物はどのように処理すべきですか?
四氢吡喃-4,4-二甲酸二甲酯の廃棄物は、専門の廃棄処理業者に委託して安全に処理することが推奨されます。具体的には、反応性の点から常温で保存し、容器は密閉状態で...
N-叔丁氧羰基-N-甲乙二胺はどのように合成されますか?
N-叔丁氧羰基-N-甲乙二胺は、N-叔丁氧羰基アミンとプロピニルアミンのジアミン反応により合成されます。反応は無機触媒なしで行え、選択性と収率は良好です。
1,2-プロパンジオール-D6はどのように合成されますか?
1,2-プロパンジオール-D6は、プロパン-1,2-ジオールをD6同位体と交換反応を行うことで合成されます。この反応は触媒を必要とし、選択性と収率が良好です。
4,4'-異プロピルジキレートとは何ですか?
4,4'-異プロピルジキレートは、CAS番号7418-16-8の化合物で、4,4'-(2,2-プロパネディイル)ジシクロヘキサンカーボン酸は、白色の粉末またはク...
2-メチル-2-プロパンチル (2S)-4-酸化-2-(1,3-チアゾリジン-3-イルカルベニル)-1-ピロリジンカルボキシレートの主な用途は何ですか?
この化合物は主に医薬品の開発に関与しており、特に抗炎症薬や神経保護剤の研究に利用されます。また、有機合成の中間体として工業製品の製造にも応用されることがあります...
ナトリウム5'-O-{ヘキシロキシ[(ヘキシロキシフォスフィニルオキシ)フィロホスフィル]アデノシン}を含む廃棄物はどのように処理すべきですか?
ナトリウム5'-O-{ヘキシロキシ[(ヘキシロキシフォスフィニルオキシ)フィロホスフィル]アデノシン}を含む廃棄物は、適切な化学廃棄処理施設に引き渡す必要があり...
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.














