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Floating spherical Gaussian orbital model study of some hydrogen‐bridged systems: LiBeH 3 , LiBH 4 , LiCH 5 , and BeBH 5
Author(s) -
Bhargava Shobha,
Ray N. K.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170506
Subject(s) - beryllium , chemistry , hydrogen , gaussian , boron , atomic physics , lithium (medication) , binding energy , physics , computational chemistry , medicine , organic chemistry , endocrinology
The floating spherical Gaussian orbital ( FSGO ) method has been used to study the equilibrium geometries and electronic structures of some hydrogen‐bridged systems containing lithium, beryllium, boron, and carbon. The predicted geometries are in good agreement with other theoretical estimates. The binding energies for these hydrogen‐bridged systems are estimated and discussed. The FSGO total energies ( E FSGO ), for all systems studied here, are found to be well correlated to nuclear–nuclear repulsion ( V nn ) and nuclear–electron attraction ( V ne ) terms by a relation of the type E FSGO = \documentclass{article}\pagestyle{empty}\begin{document}$ {\textstyle{3 \over 7}} $\end{document} (2 V nn + V ne ).