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Ab initio MRD-CI study of the rydberg states of methylene

✍ Scribed by Joachim Römelt; Sigrid D. Peyerimhoff; Robert J. Buenker

Book ID
103663909
Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
898 KB
Volume
54
Category
Article
ISSN
0301-0104

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Ab initio MRD CI study of the FHBr− ion
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Ab initio MRD CI calculations using an extended basis set have been performed on the FHBr-ion in order to determine its electronic structure and hydrogen bond energy. The equilibirum F-H/H...Br distances are predicted to be 1.73913.344, 1.777/ 3.073 and I .786/3.064 bohr by the SCF, MRD CI and estim

Ab initio SCF and MRD CI studies of the
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✍ Abani B. Sannigrahi; Sigrid D. Peyerimhoff 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 398 KB

The equilibrium geometry and hydrogen-bonding energy of the heterobiialide ion FHCl-have been calculated by ab initio SCF and hIRD CI methods using an A0 basis set of near Hartree-Fock quality. In the most stable (linear) conformation of this ion, the equilibrium F-Cl/F-H distances are predicted to