Interaction of H2O with CO: potential energy surface, bound states and scattering calculations

Literature Information

Publication Date 2017-10-18
DOI 10.1039/C7CP06275C
Impact Factor 3.676
Authors

Y. N. Kalugina, A. Faure, A. van der Avoird, K. Walker, F. Lique


View Original

Abstract

Collisions between H2O and CO play a crucial role in the gaseous component of comets and protoplanetary disks. We present here a five-dimensional potential energy surface (PES) for the H2O–CO collisional complex. Ab initio calculations were carried out using the explicitly-correlated closed-shell single- and double-excitation coupled cluster approach with the non-iterative perturbative treatment of triple excitations [CCSD(T)-F12a] method with the augmented correlation-consistent aug-cc-pVTZ basis sets. The most stable configuration of the complex, where the carbon atom of CO is pointing towards the OH bond of water, has a binding energy De = 646.1 cm−1. The end-over-end rotational constant of the H2O–CO complex was extracted from bound state calculations and it was found to be B0 = 0.0916 cm−1, in excellent agreement with experimental measurements. Finally, cross sections for the rotational excitation of CO by H2O are computed for s-wave (J = 0) scattering at the full close-coupling level of theory. These results will serve as a benchmark for future studies.

Related Literature

Campestarenes: new building blocks with 5-fold symmetry

Seong Nam, David C. Ware

2018-08-21 Paper

DOI: 10.1039/C8OB00957K

Four novel sesquiterpenoids with their anti-Alzheimer's disease activity from Nardostachys chinensis

Pei-Qian Wu, Yi-Fan Yu, Ye Zhao, Chun-Xue Yu, De-Juan Zhi, Feng-Ming Qi

2018-11-07 Paper

DOI: 10.1039/C8OB02319K

An experimental and computational study on isomerically pure, soluble azaphthalocyanines and their complexes and boron azasubphthalocyanines of a varying number of aza units

Martin Liebold, Eugen Sharikow, Elisabeth Seikel, Lukas Trombach, Klaus Harms, Petr Zimcik, Veronika Novakova, Ralf Tonner, Jörg Sundermeyer

2018-08-20 Paper

DOI: 10.1039/C8OB01705K

Asymmetric total synthesis of naturally occurring spirocyclic tetranorsesquiterpenoid lanceolactone A

Ranjan Kumar Acharyya, Samik Nanda

2018-06-22 Paper

DOI: 10.1039/C8OB01328D

Metal-free oxidative radical cascade addition/oxobutylation of unactivated alkenes with acetone towards 3-(3-oxobutyl)indolines

Changduo Pan, Zhenkun Yang, Du Gao, Jin-Tao Yu

2018-08-03 Paper

DOI: 10.1039/C8OB01329B

Contents list

Front/Back Matter

DOI: 10.1039/C8OB90148A

Correction: Development of oligonucleotide-based antagonists of Ebola virus protein 24 inhibiting its interaction with karyopherin alpha 1

Keisuke Tanaka, Yoichi Miyamoto, Takumi Okuda, Tatsuro Kasai, Kentaro Onodera, Masahiro Oka, Yoshihiro Yoneda

2018-10-04 Correction

DOI: 10.1039/C8OB90140F

I2-Triggered N–O cleavage of ketoxime acetates for the synthesis of 3-(4-pyridyl)indoles

Qinghe Gao, Yakun Wang, Qianqian Wang, Yanping Zhu, Zhaomin Liu, Jixia Zhang

2018-11-01 Paper

DOI: 10.1039/C8OB02230E

You might also like

155412-88-71-(3-Aminophenyl)-3-...
Compound Q&A

How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?

Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...

19132-12-81-(D-Ribofuranosyl)-...
Compound Q&A

What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?

2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...

2007919-81-32-Methyl-2-propanyl ...
Compound Q&A

What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?

N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...

245056-66-0N-(4-Chloro-2-pyridi...
Compound Q&A

What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?

5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...

321-14-25-Chloro-2-hydroxybe...
Compound Q&A

What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?

When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...

1717-00-61,1-Dichloro-1-fluor...
Compound Q&A

What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?

Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...

281655-32-1Fmoc-(2S,3R)-3-pheny...
Compound Q&A

What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?

4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...

1363381-01-44-Amino-5-bromo-2-py...
1007881-98-2(S)-tert-butyl 2-((2...
Compound Q&A

What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?

When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...

688363-73-78-bromo-2,2-dimethyl...

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.