Semiempirical molecular orbital calculation of geometric, electronic, and vibrational structures of metal oxide, metal sulfide, and other inorganic fullerene spheroids
Zandler, Melvin E. Behrman, Elizabeth C. Arrasmith M.B. Myers J.R. Smith T.V.
Zandler, Melvin E.
Behrman, Elizabeth C.
Arrasmith M.B.
Myers J.R.
Smith T.V.
Citations
Altmetric:
Other Names
Location
Time Period
Advisors
Original Date
Digitization Date
Issue Date
1996-02-23
Type
Article
Genre
Keywords
Inorganic fullerene spheroid,Metal oxide,Metal sulphide,Semiempirical molecular orbital calculation
Subjects (LCSH)
Citation
M.E. Zandler, E.C. Behrman, M.B. Arrasmith, J.R. Myers, T.V. Smith,Semiempirical molecular orbital calculation of geometric, electronic, and vibrational structures of metal oxide, metal sulfide, and other inorganic fullerene spheroids,Journal of Molecular Structure:THEOCHEM,Volume 362, Issue 2,1996,Pages 215-224,ISSN 0166-1280,https://doi.org/10.1016/0166-1280(95)04411-6.
Abstract
We have performed semiempirical molecular orbital calculations, using the Austin Model 1# (AM1) and Parametric Method 3# (PM3) Hamiltonians of the program MOPAC for the geometric, electronic, and vibrational structure of (ZnO)n (where n = 1-16), spheroids, and (MX)12 analogs, where M = {Be, Mg, Zn, Cd, Hg, Pb, Sn, Ge, Si, C} when X = {O•, S} and where M = {B, Al} when X = {N, P}. Of these the symmetrical (ZnO)n (where n = 12 and 16) clusters are the most stable. All of the n = 12 analogs, including C24, Si24, and (SiC)12, were studied under Td(Oh) symmetry, where they were found to have stationary points on the electronic potential energy surface. Ab initio Hartree-Fock calculations done on (BeO)12, (BN)12, (MgO)12, C24 and (ZnO)12, using the program GAUSSIAN 92, confirm this result. All compounds were vibrationally stable except, unsurprisingly, (CO)12, which has six negative eigenvalues of the Hessian matrix under both AMI and PM3, while (BeO)12 and (GeS)12 have three negative eigenvalues under PM3 but are stable under AM1. Properties computed include bond lengths, bond angles, bond orders, heats of formation, atom charges, valence electron orbital energies including HOMO and LUMO band separation energy, and vibrational normal mode frequencies.
Table of Contents
Description
Click on the DOI link to access this article at the publisher's website (may not be free)
Publisher
Elsevier
Journal
Computational and Theoretical Chemistry
Book Title
Series
Digital Collection
Finding Aid URL
Use and Reproduction
Archival Collection
PubMed ID
ISSN
01661280