An ab initio study on the bonding in H2CO3 and related species

In the current work we propose an elucidation of the electronic structure of carbonic acid, H2CO3 = (HO)2CO, through multi reference configuration interaction methods. We study the formation of both carbonic acid and related species like the parental H2CO species and the isoelectronic F2CO molecule...

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Main Author: Kalemos, A.
Format: Article in Journal/Newspaper
Language:English
Published: 2021
Subjects:
Carbonic acid
Online Access:https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025658
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spelling ftnkunivathens:oai:lib.uoa.gr:uoadl:3025658 2024-02-11T10:02:51+01:00 An ab initio study on the bonding in H2CO3 and related species Kalemos, A. 2021-01-01 https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025658 Αγγλικά English eng uoadl:3025658 https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025658 scientific_publication_article Επιστημονική δημοσίευση - Άρθρο Περιοδικού Scientific publication - Journal Article 2021 ftnkunivathens 2024-01-18T18:37:38Z In the current work we propose an elucidation of the electronic structure of carbonic acid, H2CO3 = (HO)2CO, through multi reference configuration interaction methods. We study the formation of both carbonic acid and related species like the parental H2CO species and the isoelectronic F2CO molecule along the X2C + O and 2X + CO C2v paths (X = H, F, and OH). The participation of the excited states of their fragments appears to be transparent in the evolution of both the energy profiles and the non adiabatic coupling matrix elements of the corresponding states. © 2021 Informa UK Limited, trading as Taylor & Francis Group. Article in Journal/Newspaper Carbonic acid Pergamos - Library and Information Center of National and Kapodistrian University of Athens
institution Open Polar
collection Pergamos - Library and Information Center of National and Kapodistrian University of Athens
op_collection_id ftnkunivathens
language English
description In the current work we propose an elucidation of the electronic structure of carbonic acid, H2CO3 = (HO)2CO, through multi reference configuration interaction methods. We study the formation of both carbonic acid and related species like the parental H2CO species and the isoelectronic F2CO molecule along the X2C + O and 2X + CO C2v paths (X = H, F, and OH). The participation of the excited states of their fragments appears to be transparent in the evolution of both the energy profiles and the non adiabatic coupling matrix elements of the corresponding states. © 2021 Informa UK Limited, trading as Taylor & Francis Group.
format Article in Journal/Newspaper
author Kalemos, A.
spellingShingle Kalemos, A.
An ab initio study on the bonding in H2CO3 and related species
author_facet Kalemos, A.
author_sort Kalemos, A.
title An ab initio study on the bonding in H2CO3 and related species
title_short An ab initio study on the bonding in H2CO3 and related species
title_full An ab initio study on the bonding in H2CO3 and related species
title_fullStr An ab initio study on the bonding in H2CO3 and related species
title_full_unstemmed An ab initio study on the bonding in H2CO3 and related species
title_sort ab initio study on the bonding in h2co3 and related species
publishDate 2021
url https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025658
genre Carbonic acid
genre_facet Carbonic acid
op_relation uoadl:3025658
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025658
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