Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum
Literature Information
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.
Related Literature
Utilization of the through-space effect to design donor–acceptor systems of pyrrole, indole, isoindole, azulene and aniline
DOI: 10.1039/D3CP03393G
Band inversion and switchable magnetic properties of two-dimensional RuClF/WSe2 van der Waals heterostructures
Ziyu Liu, Baozeng Zhou, Xiaocha Wang, Wenbo Mi
DOI: 10.1039/D3CP05545K
Observation of the possible magnetic correction above the Curie temperature in Cr2Si2Te6 single crystals
Yan Sun, Zhongzhu Jiang, Yang Li, Lanxin Liu, Hui Liang, Yiyan Wang, Dandan Wu, Na Li, Ying Zhou, Qiuju Li, Xiaoyu Yue, Wei Tong, Xuan Luo, Jianghe Lan, Xuefeng Sun
DOI: 10.1039/D3CP03854H
Novel porous Al-based composites for improved Al–water reaction performances by spark plasma sintering
Jinfan Wu, Tao Wang, Fen Xu, Lixian Sun, Yuan Gao, Hehui Wang, Guorong Zhang, Zhong Cao, Julan Zeng
DOI: 10.1039/D3SE01162C
Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?
Raquel Yanes-Rodríguez, Rita Prosmiti
DOI: 10.1039/D3CP05410A
Low-cost transition metal–nitrogen–carbon electrocatalysts for the oxygen reduction reaction: operating conditions from aqueous electrolytes to fuel cells
Li-Ting Cui, Wen-Feng Lin, Shi-Gang Sun
DOI: 10.1039/D3SE01275A
Exploiting the photophysical features of DMAN template in ITQ-51 zeotype in the search for FRET energy transfer
Ainhoa Oliden-Sánchez, Rebeca Sola-Llano, Joaquín Pérez-Pariente, Luis Gómez-Hortigüela, Virginia Martínez-Martínez
DOI: 10.1039/D3CP02625F
Study on a direct hydrazine borane fuel cell based on an anion exchange membrane
Yang Zhang, Wenxing Jiang, Zhenying Chen, Yingying Liu, Chengwei Deng, Xiaodong Zhuang, Junliang Zhang, Changchun Ke
DOI: 10.1039/D3SE01401K
A study on the Si1−xGex gradual buffer layer of III–V/Si multi-junction solar cells based on first-principles calculations
Qian Wang, Yu Zhuang, Abuduwayiti Aierken, Qiaogang Song, Qin Zhang, Youbo Dou, Qiuli Zhang, Shuyi Zhang
DOI: 10.1039/D3CP05309A
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
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-(7,7-Difluorobicyclo[4.1.0]hept-1-yl)ethanamine structure 2-(7,7-Difluorobicyclo[4.1.0]hept-1-yl)ethanamine structure](https://static.chemtradehub.com/structs/209/2098065-08-6-ff24.webp)
![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)


