ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The floating spherical Gaussian orbital method has been used to study the equilibrium geometries and electronic structures of some organometallic systems like LiCH3, HBeCH3, and CH3BeCH3. The predicted geometries are in good agreement with other theoretical estimates and available experimental results. Electron transfer values from carbon to metal atom and bond energies of Li—C and Be—C bonds are estimated and discussed. The wave functions obtained here have also been used to predict the electron momentum distributions and Compton profiles for LiCH3, HBeCH3, and CH3BeCH3.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560130407
