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Theoretical study of XPO (X=H,F,Cl,Br) molecules: Structural and molecular properties

✍ Scribed by Cristina Puzzarini

Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
148 KB
Volume
780-781
Category
Article
ISSN
0022-2860

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✦ Synopsis

A theoretical study has been performed on the ground state of XPO systems, where XZH, F, Cl, and Br. Structural and molecular properties have been calculated at high level of theory: the CCSD(T) method in conjunction with a hierarchical series of correlation consistent basis sets has been employed. Extrapolation to complete basis set as well as core-valence and scalar relativistic effects have been considered.

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