A comparative study of Hamilton and overlap population methods for the analysis of chemical bonding
WV Glassey, R Hoffmann - The Journal of Chemical Physics, 2000 - pubs.aip.org
… overlap population analysis is compared and contrasted with that of a relatively new
bonding … In order to provide a clear comparison of overlap and Hamilton population analysis …
bonding … In order to provide a clear comparison of overlap and Hamilton population analysis …
Electronic population analysis on LCAO‐MO molecular wave functions. IV. Bonding and antibonding in LCAO and valence‐bond theories
RS Mulliken - The Journal of Chemical Physics, 1955 - pubs.aip.org
… overlap populations and covalent bonding have been discussed (II), and the effects of
hybridization on overlap populations … (bonding) and negative (antibonding) overlap populations in …
hybridization on overlap populations … (bonding) and negative (antibonding) overlap populations in …
Electronic population analysis on LCAO‐MO molecular wave functions. III. Effects of hybridization on overlap and gross AO populations
RS Mulliken - The Journal of Chemical Physics, 1955 - pubs.aip.org
… AO populations N(rk) and for overlap populations n(k,/), and in a second paper (II), relations
between overlap populations and covalent bonding … Most of the analysis in these papers is …
between overlap populations and covalent bonding … Most of the analysis in these papers is …
Analysis of bonding between conjugated organic molecules and noble metal surfaces using orbital overlap populations
GM Rangger, L Romaner, OT Hofmann… - Journal of chemical …, 2010 - ACS Publications
… to analyze the covalent contribution to the bonding between … (111), we present overlap
populations as particularly versatile … approaches, in which overlap populations are represented in …
populations as particularly versatile … approaches, in which overlap populations are represented in …
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- analysis of bonding overlap populations
- chemical bonds overlap population
- iv bonding electronic population analysis
- bond order mulliken's population analysis
- chemical bonding in solids hamilton populations
- chemical bonding crystal orbital hamilton population
- conjugated organic molecules overlap populations
- noble metal surfaces overlap populations
Overlap properties of chemical bonds in generic systems including unusual bonding situations
… In this work, only the PM method was used to analyzed σ-type chemical bonds. It is … an
analytical population analysis where the net atomic populations and overlap populations are …
analytical population analysis where the net atomic populations and overlap populations are …
Balanced crystal orbital overlap population—a tool for analysing chemical bonds in solids
A Grechnev, R Ahuja, O Eriksson - Journal of Physics …, 2003 - iopscience.iop.org
… analysing the chemical bonds. Hence Hughbanks … overlap population (COOP), for
distinguishing bonding from antibonding orbitals. Other methods used for chemical bonding analysis …
distinguishing bonding from antibonding orbitals. Other methods used for chemical bonding analysis …
[引用][C] Bond order and valence: Relations to Mulliken's population analysis
I Mayer - International journal of quantum chemistry, 1984 - Wiley Online Library
… Correlation between the N - 0 overlap population and N-0 bond … bond order indices, Eq.
(l), may be related to the exchange effects in the bond [3] while Mulliken’s overlap populations …
(l), may be related to the exchange effects in the bond [3] while Mulliken’s overlap populations …
Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent …
C Ehrhardt, R Ahlrichs - Theoretica chimica acta, 1985 - Springer
… NSF are compared with those of a Mulliken population analysis and the procedure of CA [5]. …
related to bond strengths, ie the SEN and the overlap charge. The Mulliken overlap charge …
related to bond strengths, ie the SEN and the overlap charge. The Mulliken overlap charge …
Bond order analysis based on the Laplacian of electron density in fuzzy overlap space
T Lu, F Chen - The journal of physical chemistry A, 2013 - ACS Publications
… Salvador not only proposed fuzzy bond order but also introduced the overlap population
concept for “fuzzy atoms”, which will be referred as the fuzzy overlap population (FOP) below. …
concept for “fuzzy atoms”, which will be referred as the fuzzy overlap population (FOP) below. …
The crystal orbital Hamilton population (COHP) method as a tool to visualize and analyze chemical bonding in intermetallic compounds
S Steinberg, R Dronskowski - Crystals, 2018 - mdpi.com
… This very technique to extract the bonding information based on the overlap-population-…
orbital overlap population (COOP) method [25]. In the framework of the COOP method, bonding …
orbital overlap population (COOP) method [25]. In the framework of the COOP method, bonding …