Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space
文献情報
Joshua W. Hollett, Peter M. W. Gill
The approach used by Ahlrichs [Phys. Chem. Chem. Phys., 2006, 8, 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over Gaussian basis functions, is used to derive an 18-term RR for six-dimensional integrals in phase space and 8-term RRs for three-dimensional integrals in position or momentum space. The 18-term RR reduces to a 5-term RR in the special cases of Dot and Posmom intracule integrals in Fourier space. We use these RRs to show explicitly how to construct Position, Momentum, Omega, Dot and Posmom intracule integrals recursively.
おすすめジャーナル

Current Opinion in Colloid & Interface Science

Current Opinion in Solid State & Materials Science

Drug Discovery Today

Journal of Saudi Chemical Society

Journal of Natural Medicines

Russian Journal of General Chemistry

Nature Medicine

New Journal of Chemistry

Chemistry Education Research and Practice

Acta Materialia
関連文献
Elastic properties of superionic cubic silver sulfide β-Ag2S
DOI: 10.1039/D0CP04761A
Transport mechanisms in Co-doped ZnO (ZCO) and H-irradiated ZCO polycrystalline thin films
A. Di Trolio, A. Amore Bonapasta, A. Leo, G. Carapella, A. Polimeni, A. M. Testa
DOI: 10.1039/D0CP06401G
Reactivity of dicationic N-heterocyclic chalcogen carbene analogues with methane and ethene: a theoretical investigation
Tsung-Lung Li, Zheng-Feng Zhang
DOI: 10.1039/D0CP06173E
Perspective on multi-scale simulation of thermal transport in solids and interfaces
Ming Hu
DOI: 10.1039/D0CP03372C
Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites‡
Cristian Privat, José M. Granadino-Roldán, Jordi Bonet, Maria Santos Tomas, Juan J. Perez, Jaime Rubio-Martinez
DOI: 10.1039/D0CP05471B
Bulk supercooled water versus adsorbed films on silica surfaces: specific heat by Monte Carlo simulation
J. Puibasset, P. Judeinstein, J.-M. Zanotti
DOI: 10.1039/D0CP05387B
A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies
DOI: 10.1039/D0CP05852A
Stability and superconductivity of Ca-intercalated bilayer blue phosphorene
Artur P. Durajski, Kamil M. Skoczylas, Radosław Szczęśniak
DOI: 10.1039/D0CP05984F
Towards peptide-based tunable multistate memristive materials
Salvador Cardona-Serra, Lorena E. Rosaleny, Silvia Giménez-Santamarina, Luis Martínez-Gil, Alejandro Gaita-Ariño
DOI: 10.1039/D0CP05236A
こちらもおすすめ
(S)-四氢呋喃-3-羧酸の物理化学的性質は何ですか?
CAS番号168395-26-4の(S)-四氢呋喃-3-羧酸は、白色の結晶が特徴的な性質を持ちます。分子量は128.08であり、水に溶けやすく、アルコールなど...
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物はどのように処理すべきですか?
塩基性硫黄化合物1,3-ジメチル-1-[5-(三氟甲基)-1,3,4-硫杂环己二酮-2-基]尿素を含む廃棄物は、専門的な廃棄処理施設で焼却処理を行うべきです。ま...
インドリジン-2-カルボン酸は安全ですか?
インドリジン-2-カルボン酸は一般的に安全ですが、過度に濃い状態では刺激性があります。取り扱いには適切な防護具を使用し、直接触れや吸入を避ける必要があります。
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールの市場動向や研究トレンドはどうですか?
5-甲基-2-(3-ピリジニル)-1,3-テイゾール-4-オールは、医薬品や農薬、および合成化学の分野において研究が進められています。市場動向としては、化学物質...
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛はどのように保存すればよいですか?
4,4',4''-(嘧啶-2,4,6-三基)三苯甲醛は、密閉容器に保管し、避けておくことが重要です。室温で保管し、直射日光を避けてください。
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールについて、適用される法規ガイドラインは何ですか?
(3aR)-1,3,3-トリフェニルテトラヒドロ-3H-ピロロ[1,2-c][1,3,2]-オキザボロロールは、GHS(国際危険物識別ルール)の分類が適用されま...
6-(4-氯苯氧基)吡啶-3-胺の代替品はありますか?
6-(4-氯苯氧基)吡啶-3-胺の代替品としては、他の芳香族アミン化合物や類似の除草剤が考えられます。ただし、他の化合物と同様に、代替品の選択には安全性と効果性...
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際の実験室安全事項は何ですか?
3-フェニル-3,4-ジヒドロ-2H-1,4-ベンゾキサジンを取り扱う際は、防塵マスク、ゴーグル、ゴム手袋を使用し、ドラフトチャンバー内で作業することを推奨しま...
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.

![2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure 2-(Methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole structure](https://static.chemtradehub.com/structs/122/1226781-80-1-09d5.webp)

![Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure Sodium 6-amino-3-[(E)-{4-[(E)-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl}diazenyl]-4-hydroxy-2-naphthalenesulfonate structure](https://static.chemtradehub.com/structs/294/2945-96-2-092f.webp)
![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://static.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)