تفاصيل الوثيقة

نوع الوثيقة : مقال في مجلة دورية 
عنوان الوثيقة :
Electron pair density in the lowest 1Σ u + and 1Σ g + states of H 2
Electron pair density in the lowest 1Σ u + and 1Σ g + states of H 2
 
الموضوع : كيمياء 
لغة الوثيقة : الانجليزية 
المستخلص : We demonstrate and advocate the use of observable quantities derived from the two-electron reduced density matrix - pair densities, conditional densities, and exchange-correlation holes - as signatures of the type of electron correlation in a chemical bond. The prototype cases of the lowest 1u+ and 1g+ states of H 2, which exhibit large variation in types of bonding, ranging from strongly ionic to covalent, are discussed. Both the excited 1g+ and 1u+ states have been interpreted as essentially consisting of (natural) orbital configurations with an inner electron in a contracted 1s g orbital and an outer electron in a diffuse (united atom type, Rydberg) orbital. We show that nevertheless totally different correlation behavior is encountered in various states when comparing them at a common internuclear distance. Also when following one state along the internuclear distance coordinate, strong variation in correlation behavior is observed, as expected. Switches between ionic to covalent character of a state occur till very large distances (40 bohrs for states approaching the 1s3 asymptotic limit, and 282 bohrs for states approaching the 1s4 limit). 
ردمد : 0021-9606 
اسم الدورية : Journal of Chemical Physics 
المجلد : 135 
العدد : 7 
سنة النشر : 1432 هـ
2011 م 
نوع المقالة : مقالة علمية 
تاريخ الاضافة على الموقع : Tuesday, May 1, 2012 

الباحثون

اسم الباحث (عربي)اسم الباحث (انجليزي)نوع الباحثالمرتبة العلميةالبريد الالكتروني
Jian WangWang, Jian باحثدكتوراهjwang572@hotmail.com
Kwang S KimKim, Kwang Sباحثدكتوراهkim@postech.ac.kr
Evert Jan BaerendsBaerends, Evert Janباحثدكتوراهe.j.baerends@vu.nl

الملفات

اسم الملفالنوعالوصف
 33071.pdf pdfAbstract

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