Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum
文献情報
David Lauvergnat
The internal rotation (ν9) of nitric acid is studied using several ab initio models including 1D models and full dimensionality (9D) ones. For the 9D calculations, an adiabatic separation between the large amplitude motion, i.e. the torsion, and the eight other modes is performed. The potential energy surface is calculated at CCSD(T) level with a triple zeta atomic basis set and is expanded in a Taylor series up to the second-order along the torsional path. The vibrational calculations are performed with the codes ELVIBROT and TNUM. Our main results show that the torsional energy levels and the corresponding tunneling spliting are in good agreement with the experimental ones. Furthermore, the resonance between 2ν9 and ν5 (NO2 in-plane bending) is also well described with full dimensionality models.
おすすめジャーナル
関連文献
Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure search
Soon Teh, Po-Jen Hsu, Jer-Lai Kuo
DOI: 10.1039/D1CP00427A
Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation
Enesio Marinho, Jr, Pedro Alves da Silva Autreto
DOI: 10.1039/D0CP06684B
Nonlinear light absorption in many-electron systems excited by an instantaneous electric field: a non-perturbative approach
Stefano Pittalis, Alice Ruini, Carlo Andrea Rozzi
DOI: 10.1039/D0CP04958A
Distance dependent types of coupling of chemical micro-oscillators immersed in a water-in-oil microemulsion
Ilya L. Mallphanov, Vladimir K. Vanag
DOI: 10.1039/D1CP00758K
Ionic-strength and pH dependent reactivities of ascorbic acid toward ozone in aqueous micro-droplets studied using aerosol optical tweezers
Shan-Jung Wu, Min-Sian Lin, Che-Yu Chiang, Genin Gary Huang
DOI: 10.1039/D0CP06493A
On the spectral features of dangling bonds in CH4/H2O amorphous ice mixtures
Belén Maté, Miguel Á. Satorre, Rafael Escribano
DOI: 10.1039/D1CP00291K
Tunable electronic properties of BSe–MoS2/WS2 heterostructures for promoted light utilization
Honglin Li, Lijuan Ye, Yuanqiang Xiong, Hong Zhang, Shuren Zhou, Wanjun Li
DOI: 10.1039/D1CP00709B
Discriminating the influence of thermal excitation and the presence of structural isomers on the Stark and Zeeman effect of AlSn12 clusters by combined electric and magnetic beam deflection experiments
Filip Rivic, Thomas M. Fuchs, Rolf Schäfer
DOI: 10.1039/D1CP00351H
こちらもおすすめ
2-メトキシ-4-(メチルスルフィニル)アミンの主な用途は何ですか?
2-メトキシ-4-(メチルスルフィニル)アミンは、主に医薬品および農薬の製造に使用されます。また、合成化学の一部として研究用材料としても利用されます。
4,6-二氯-N-甲基ピラミジンアミンの代替品はありますか?
代替品としては、4,6-二クロロピラミジンアミンや他のピラミジン系化合物が考えられます。ただし、目的と用途によって最適な代替品は異なります。
6-氯-4-甲基-1H-吲哚を含む廃棄物はどのように処理すべきですか?
6-氯-4-甲基-1H-吲哚の廃棄物は、適切な容器に収集し、密閉して保管します。温度は常温、湿度は低く、直射日光を避けて保管することを推奨します。廃棄処理は専門...
2-フローユロ-4-(トリフルオロメチル)ベンゾイドについて「に適用される法規ガイドラインは何ですか」
2-フローユロ-4-(トリフルオロメチル)ベンゾイドのCAS番号は207974-08-1です。この化合物はGHS分類で毒性物質と有害な反応物質として分類されます...
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸はどのように保存すればよいですか?
4-ニトロフェニルN-[(ベンゼルオキシルカーボンイル]グリシングリシングリシン酸は、室温で暗所に保管し、乾燥した環境で保存することを推奨します。容器は密閉性の...
イソデスロラタドリンの代替品はありますか?
イソデスロラタドリンの代替品としては、デスロラタドリンや他の抗ヒスタミン薬が挙げられます。具体的には、デスロラタドリン、ラセカミド、フェルタドリンなどが、症状や...
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐はどのように合成されますか?
5-甲氧基-1,2,3,4-四氢异喹啉盐酸盐の一般的な合成方法は、メタノール中で5-メトキシ-1,2,3,4-四ヒュドロイソキシンを塩酸で塩化します。この反応で...
4-アミノ-5-メトキシ-2-トルエンサルホニック酸についての法規ガイドラインは何ですか?
CAS番号6471-78-9の4-アミノ-5-メトキシ-2-トルエンサルホニック酸は、GHS分類では corrosive(腐食性)と識別されます。EUのREAC...
甲基孕酮を取り扱う際の実験室安全事項は何ですか?
甲基孕酮の取り扱いは、PPE(個人保護具)の使用が必要な重要な安全事項を伴います。防塵マスク、ゴーグル、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...
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.











![4-Chloro-2-{[(2-chlorophenoxy)acetyl]amino}benzoic acid structure 4-Chloro-2-{[(2-chlorophenoxy)acetyl]amino}benzoic acid structure](https://static.chemtradehub.com/structs/351/351424-20-9-9467.webp)


