Torsional energy levels of nitric acid in reduced and full dimensionality with ElVibRot and Tnum

Literature Information

Publication Date 2010-06-26
DOI 10.1039/C001944E
Impact Factor 3.676
Authors

David Lauvergnat


View Original

Abstract

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

Band inversion and switchable magnetic properties of two-dimensional RuClF/WSe2 van der Waals heterostructures

Ziyu Liu, Baozeng Zhou, Xiaocha Wang, Wenbo Mi

2023-12-05 Paper

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

2023-11-28 Paper

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

2024-01-03 Paper

DOI: 10.1039/D3SE01162C

Front cover

2024-01-03 Cover

DOI: 10.1039/D4CP90006E

Analysing the stability of He-filled hydrates: how many He atoms fit in the sII crystal?

Raquel Yanes-Rodríguez, Rita Prosmiti

2023-12-01 Paper

DOI: 10.1039/D3CP05410A

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

2023-12-07 Paper

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

2023-11-30 Paper

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

2023-12-07 Paper

DOI: 10.1039/D3CP05309A

You might also like

Compound Q&A

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...

898825-89-3N-Methoxy-N-methyl-1...
Compound Q&A

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...

1318338-47-4N-(4-Biphenylyl)dibe...
Compound Q&A

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...

1713-07-13-Acetamido-5-amino-...
Compound Q&A

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) ...

61820-03-9Benzyl 2-O-acetyl-3,...
Compound Q&A

What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?

2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...

438050-52-32-Ethylpiperazine di...
Compound Q&A

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...

119462-56-51,1'-[1,3-Phenyleneb...
Compound Q&A

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)...

1287217-79-15-Fluoro-2-(1-pyrrol...
Compound Q&A

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...

676371-00-96-Bromoimidazo[1,2-a...
Compound Q&A

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...

1049740-22-8(2S,4R)-4-(4-Nitrobe...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.