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Theoretical study of the interaction between monohalogenated ethylenes and water

✍ Scribed by Hue Minh Thi Nguyen; Pham Ngoc Diep; Thérèse Zeegers-Huyskens

Book ID
108285914
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
447 KB
Volume
897
Category
Article
ISSN
0166-1280

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The basis-set dependence and quasirelativistic and nonrelativistic effects on the Au-C H interaction are examined at the ab initio level. The effects on the 2 4 interaction energies are modulated by f-type polarization orbitals, using 19-VE quasirelativistic pseudopotentials. Oscillation in the equi