Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides

Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides

A new quantum chemical definition is proposed of the full atomic valence, VA, taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full atomic valencies, covalencies, and charges on atoms are calculated for nickel–oxygen crystalli...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:International journal of quantum chemistry 1994-10, Vol.52 (2), p.295-299
Hauptverfasser: Evarestov, R. A., Tupitsin, I. I., Veryazov, V. A.
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 299
container_issue 2
container_start_page 295
container_title International journal of quantum chemistry
container_volume 52
creator Evarestov, R. A.
Tupitsin, I. I.
Veryazov, V. A.
description A new quantum chemical definition is proposed of the full atomic valence, VA, taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full atomic valencies, covalencies, and charges on atoms are calculated for nickel–oxygen crystalline compounds in the CNDO band theory approximation. A comparison of the chemical bonding in nickel and copper crystalline oxides is given. © 1994 John Wiley & Sons, Inc.
doi_str_mv 10.1002/qua.560520204
format Article
fullrecord <record><control><sourceid>wiley_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1002_qua_560520204</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>QUA560520204</sourcerecordid><originalsourceid>FETCH-LOGICAL-c3234-5b52452f4d30143c880d4f50095e232f4a5de909a0306b4c4c128e9081f003af3</originalsourceid><addsrcrecordid>eNp9kE9LAzEQxYMoWKtH7_kCWyd_d_dYqlZpUQpWi5eQZrMYm-7Wza62396IpXjyMAy8-b158BC6JDAgAPTqo9MDIUFQoMCPUI9AniZcksUx6sU7JKmE7BSdhfAOAJLJtIcWs05XbbfG5s2undEexzGd162rK1yXuHJmZT3WVYFNvdnYBuu2jiT-1N5WxtmAXYVNswut9t5VFtdbV9hwjk5K7YO92O8-mt_ePI3ukunj-H40nCaGUcYTsRSUC1ryggHhzGQZFLwUALmwlEVdi8LmkGtgIJfccENoFoWMlABMl6yPkt-_pqlDaGypNo1b62anCKifWlSsRR1qiXz6y385b3f_w2o2H_517pNcaO324NTNSsmUpUK9PIyVeJ69Tq5HqZqwb_O0dYM</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides</title><source>Wiley-Blackwell Journals</source><creator>Evarestov, R. A. ; Tupitsin, I. I. ; Veryazov, V. A.</creator><creatorcontrib>Evarestov, R. A. ; Tupitsin, I. I. ; Veryazov, V. A.</creatorcontrib><description>A new quantum chemical definition is proposed of the full atomic valence, VA, taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full atomic valencies, covalencies, and charges on atoms are calculated for nickel–oxygen crystalline compounds in the CNDO band theory approximation. A comparison of the chemical bonding in nickel and copper crystalline oxides is given. © 1994 John Wiley &amp; Sons, Inc.</description><identifier>ISSN: 0020-7608</identifier><identifier>EISSN: 1097-461X</identifier><identifier>DOI: 10.1002/qua.560520204</identifier><language>eng</language><publisher>New York: John Wiley &amp; Sons, Inc</publisher><ispartof>International journal of quantum chemistry, 1994-10, Vol.52 (2), p.295-299</ispartof><rights>Copyright © 1994 John Wiley &amp; Sons, Inc.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3234-5b52452f4d30143c880d4f50095e232f4a5de909a0306b4c4c128e9081f003af3</citedby><cites>FETCH-LOGICAL-c3234-5b52452f4d30143c880d4f50095e232f4a5de909a0306b4c4c128e9081f003af3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fqua.560520204$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fqua.560520204$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27903,27904,45553,45554</link.rule.ids></links><search><creatorcontrib>Evarestov, R. A.</creatorcontrib><creatorcontrib>Tupitsin, I. I.</creatorcontrib><creatorcontrib>Veryazov, V. A.</creatorcontrib><title>Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides</title><title>International journal of quantum chemistry</title><addtitle>Int. J. Quantum Chem</addtitle><description>A new quantum chemical definition is proposed of the full atomic valence, VA, taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full atomic valencies, covalencies, and charges on atoms are calculated for nickel–oxygen crystalline compounds in the CNDO band theory approximation. A comparison of the chemical bonding in nickel and copper crystalline oxides is given. © 1994 John Wiley &amp; Sons, Inc.</description><issn>0020-7608</issn><issn>1097-461X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1994</creationdate><recordtype>article</recordtype><recordid>eNp9kE9LAzEQxYMoWKtH7_kCWyd_d_dYqlZpUQpWi5eQZrMYm-7Wza62396IpXjyMAy8-b158BC6JDAgAPTqo9MDIUFQoMCPUI9AniZcksUx6sU7JKmE7BSdhfAOAJLJtIcWs05XbbfG5s2undEexzGd162rK1yXuHJmZT3WVYFNvdnYBuu2jiT-1N5WxtmAXYVNswut9t5VFtdbV9hwjk5K7YO92O8-mt_ePI3ukunj-H40nCaGUcYTsRSUC1ryggHhzGQZFLwUALmwlEVdi8LmkGtgIJfccENoFoWMlABMl6yPkt-_pqlDaGypNo1b62anCKifWlSsRR1qiXz6y385b3f_w2o2H_517pNcaO324NTNSsmUpUK9PIyVeJ69Tq5HqZqwb_O0dYM</recordid><startdate>19941005</startdate><enddate>19941005</enddate><creator>Evarestov, R. A.</creator><creator>Tupitsin, I. I.</creator><creator>Veryazov, V. A.</creator><general>John Wiley &amp; Sons, Inc</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19941005</creationdate><title>Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides</title><author>Evarestov, R. A. ; Tupitsin, I. I. ; Veryazov, V. A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3234-5b52452f4d30143c880d4f50095e232f4a5de909a0306b4c4c128e9081f003af3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1994</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Evarestov, R. A.</creatorcontrib><creatorcontrib>Tupitsin, I. I.</creatorcontrib><creatorcontrib>Veryazov, V. A.</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>International journal of quantum chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Evarestov, R. A.</au><au>Tupitsin, I. I.</au><au>Veryazov, V. A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides</atitle><jtitle>International journal of quantum chemistry</jtitle><addtitle>Int. J. Quantum Chem</addtitle><date>1994-10-05</date><risdate>1994</risdate><volume>52</volume><issue>2</issue><spage>295</spage><epage>299</epage><pages>295-299</pages><issn>0020-7608</issn><eissn>1097-461X</eissn><abstract>A new quantum chemical definition is proposed of the full atomic valence, VA, taking into account both the covalent and ionic parts of the chemical bonds formed by atoms in molecules and crystals. The full atomic valencies, covalencies, and charges on atoms are calculated for nickel–oxygen crystalline compounds in the CNDO band theory approximation. A comparison of the chemical bonding in nickel and copper crystalline oxides is given. © 1994 John Wiley &amp; Sons, Inc.</abstract><cop>New York</cop><pub>John Wiley &amp; Sons, Inc</pub><doi>10.1002/qua.560520204</doi><tpages>5</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0020-7608
ispartof International journal of quantum chemistry, 1994-10, Vol.52 (2), p.295-299
issn 0020-7608
1097-461X
language eng
recordid cdi_crossref_primary_10_1002_qua_560520204
source Wiley-Blackwell Journals
title Quantum chemical calculation of nickel and copper atomic valencies in crystalline oxides
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-27T21%3A29%3A40IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-wiley_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Quantum%20chemical%20calculation%20of%20nickel%20and%20copper%20atomic%20valencies%20in%20crystalline%20oxides&rft.jtitle=International%20journal%20of%20quantum%20chemistry&rft.au=Evarestov,%20R.%20A.&rft.date=1994-10-05&rft.volume=52&rft.issue=2&rft.spage=295&rft.epage=299&rft.pages=295-299&rft.issn=0020-7608&rft.eissn=1097-461X&rft_id=info:doi/10.1002/qua.560520204&rft_dat=%3Cwiley_cross%3EQUA560520204%3C/wiley_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true