NDLI: Ozone–Water Interaction Revisited Through [(O$_{3}$)$_{m}$···(H$_{2}$O)$

Content Provider	Springer Nature Link
Author	Yadav, Sarita Nawani, Shriya Goel, Neetu
Copyright Year	2017
Abstract	Ozone–water clusters (O$_{3}$)$_{m}$···(H$_{2}$O)$_{n}$ (n = 2, 4, 5, 8, 10 and m = 1–5) have been theoretically investigated using density functional theory, with appropriate correction for BSSE that allow the accurate calculation of binding energies and change in enthalpies for the formation of clusters. For comparison, water clusters (H$_{2}$O)$_{n}$ (n = 2, 4, 5, 8, 10) have also been studied at the same level of theory. The results presented herein provide a detailed understanding of the binding of ozone with water clusters of varying sizes. While the earlier reports on ozone–water interaction considered 1:1 complexes, the present study discusses the maximum binding capacity of varied sized water clusters towards ozone molecules. This is an important and interesting observation to decide the nature of interaction between ozone molecules and water clusters in light of the debacle between Van der Waals interactions and H-bonding. The study concludes that the maximum number of ozone molecules complexing with a water cluster is directly proportional to the number of hydrogen atoms available in the cluster for hydrogen bonding (H-bonding). In contrast to the previous studies, the present work emphasizes the binding of water clusters with ozone molecules through H-bonding instead of dipole–dipole interactions.
Starting Page	1693
Ending Page	1708
Page Count	16
File Format	PDF
ISSN	10407278
Journal	Journal of Cluster Science
Volume Number	28
Issue Number	3
e-ISSN	15728862
Language	English
Publisher	Springer US
Publisher Date	2017-02-13
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ozone Water clusters Hydrogen bonding Density functional theory Catalysis Inorganic Chemistry Physical Chemistry Nanochemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Biochemistry Condensed Matter Physics Materials Science

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Structure and Chemical Bonding of the B$_{3}$S n 0/− (n = 2–4) Boron Sulfide Clusters: A Density Functional Theory Investigation

Stabilities, Vibrational States and Hydrogen Bond Characteristics of Water Clusters

Theoretical Study of Electronic Structure and Stability of Mixed Al$_{m}$B$_{n−m}$H n 2− and C$_{m}$B$_{n−m}$H n 2−m (n = 6, 10, 12 and m = 1, 2) Clusters

A Density-Functional Study on the Adsorption of C$_{2}$H Radical onto Small Silver Clusters

Structures and Chemical Bonding in NbS n 2−/−/0 (n = 3–5) Clusters: Effects of Sulfur Content and Charge States

Density Functional Study of Molecular Hydrogen Adsorption on Small Gold–Copper Binary Clusters

Adsorption and Dissociation of H$_{2}$ on B$_{ n }$ and MgB$_{ n }$ (n = 2–7) Clusters: A DFT Investigation

Density-Functional Theory Study on Neutral and Charged M$_{ n }$C$_{2}$ (M = Fe, Co, Ni, Cu; n = 1–5) Clusters

Theoretical Study of Structure and Stability of B$_{ n }$O and B$_{ n }$O$_{2}$ Clusters

Ozone–Water Interaction Revisited Through [(O$_{3}$)$_{m}$···(H$_{2}$O)$_{n}$] Clusters

Similar Documents

Structure and Chemical Bonding of the B$_{3}$S n 0/− (n = 2–4) Boron Sulfide Clusters: A Density Functional Theory Investigation

Stabilities, Vibrational States and Hydrogen Bond Characteristics of Water Clusters

Theoretical Study of Electronic Structure and Stability of Mixed Al$_{m}$B$_{n−m}$H n 2− and C$_{m}$B$_{n−m}$H n 2−m (n = 6, 10, 12 and m = 1, 2) Clusters

A Density-Functional Study on the Adsorption of C$_{2}$H Radical onto Small Silver Clusters

Structures and Chemical Bonding in NbS n 2−/−/0 (n = 3–5) Clusters: Effects of Sulfur Content and Charge States

Density Functional Study of Molecular Hydrogen Adsorption on Small Gold–Copper Binary Clusters

Adsorption and Dissociation of H$_{2}$ on B$_{ n }$ and MgB$_{ n }$ (n = 2–7) Clusters: A DFT Investigation

Density-Functional Theory Study on Neutral and Charged M$_{ n }$C$_{2}$ (M = Fe, Co, Ni, Cu; n = 1–5) Clusters

Theoretical Study of Structure and Stability of B$_{ n }$O and B$_{ n }$O$_{2}$ Clusters

Ozone–Water Interaction Revisited Through [(O$_{3}$)$_{m}$···(H$_{2}$O)$_{n}$] Clusters