He2@C60: Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry. Issue 14 (15th July 2015)

• Record Type: Journal Article
• Authors: Kryachko, Eugene S.; Nikolaienko, Tymofii Yu.
• Is Part Of: International journal of quantum chemistry. Volume 115:Issue 14(2015:Jul. 19)
• Page Start: 859
• Page End: 867
• Publication Date: 2015-07-15
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24916
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>We present a broad palette of discussions of the concepts of a molecule and a chemical bond that always lay down behind all computational modeling in quantum chemistry and of the endohedral fullerene He<sub>2</sub>@C<sub>60</sub> in particular. For this purpose, we offer the definition of quantum chemistry as composed of three ingredients. Each of them is illustrated by its particular concept, either that of a molecule or a bond. The third, computational ingredient is tackled to resolve the bonding manifold of He<sub>2</sub>@C<sub>60</sub> and to demonstrate that van‐der‐Waals binding of HeHe is converted within He<sub>2</sub>@C<sub>60</sub> into a stronger bond due to that C<sub>60</sub> acts as an electronic buffer and [He<sub>2</sub>] moiety mimics a fractionally charged <inline-formula><alternatives><inline-graphic mimetype="image" xlink:href="ark:/27927/pgjrgxh6v7" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /><mml:math display="inline" altimg="urn:x-wiley:00207608:media:qua24916:qua24916-math-0001" overflow="scroll" xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>He</mml:mtext></mml:mrow><mml:mn>2</mml:mn><mml:mrow><mml:mi>δ</mml:mi><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math></alternatives></inline-formula>. Experimental fingerprints of He<sub>2</sub>@C<sub>60</sub> are computed. © 2015 Wiley Periodicals, Inc.</p> </abstract>