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Anharmonic force field and spectroscopic constants of silene: an ab initio study

✍ Scribed by Jürgen Breidung; Walter Thiel


Book ID
105887150
Publisher
Springer
Year
1998
Tongue
English
Weight
130 KB
Volume
100
Category
Article
ISSN
1432-2234

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✍ J. Demaison; A. Perrin; H. Bürger 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 479 KB

The quadratic, cubic, and semi-diagonal quartic force field of O@CFCl has been calculated at the MP2 level of theory employing a basis set of triple-zeta quality. The spectroscopic constants derived from the force field are in excellent agreement with those from previous and new experiments. The equ

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High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic

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