{"title":"Ab initio valence bond calculations. X. Vertical valence ionization potentials of allene and butatriene†","authors":"Gian Franco Tantardini, Massimo Simonetta","doi":"10.1002/qua.560150609","DOIUrl":null,"url":null,"abstract":"<p>The ground and vertical valence ionized states of allene and butatriene have been studied in the <i>ab initio</i> valence bond framework using the 6–31G basis set after contraction and introducing the core–valence shell separation. The final wave functions have been analyzed in terms of <span>VB</span> structures by means of population analysis.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"15 6","pages":"655-662"},"PeriodicalIF":2.0000,"publicationDate":"1979-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/qua.560150609","citationCount":"6","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.560150609","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 6
Abstract
The ground and vertical valence ionized states of allene and butatriene have been studied in the ab initio valence bond framework using the 6–31G basis set after contraction and introducing the core–valence shell separation. The final wave functions have been analyzed in terms of VB structures by means of population analysis.
期刊介绍：
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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