Relativistic virial theorem for diatomic molecules. Application to H
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Authors: | A Rutkowski W H E Schwarz R Kosłowski |
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Institution: | (1) Theoretical Chemistry Group, The University, D-57068 Siegen, Germany;(2) Mathematical Department, Higher Pedagogical School, Zo nierska 14, PL-10-561 Olsztyn, Poland |
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Abstract: | Summary The virial theorem for a molecule in the relativistic clamped-nuclei approximation is derived. The individual energy contributionsA (momentum energy),B (mass energy),T=A+B (kinetic energy) andV (potential energy) are expressed in terms ofE, E/ R (derivate w.r.t. the nuclear coordinates) and the relativistic correction E/![part](/content/g005615644164514/xxlarge8706.gif) 2 (derivative w.r.t. Sommerfield's fine-structure constant ). IfE and E/ R are known as functions of , then all individual energy terms are also known as functions of . As an example, numerical results for H
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are presented. The relativistic and nonrelativistic potential energy curves and the paradoxical behavior of their different contributions are analyzed and interpreted in both the largeR and shortR ranges.Dedicated to Professor W. Kutzelnigg on the occasion of his 60th birthday |
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Keywords: | Diatomic molecules Virial theorem Hydrogen Relativistic effects |
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