Modified valence indices from the two‐particle density matrix
1994/08/05 by Roman F. Nalewajski, Janusz Mrozek · 23 citations
Physics and Astronomy · Materials Science · #Advanced Chemical Physics Studies #Solid-state spectroscopy and crystallography #Nonlinear Optical Materials Research
paper · doi:10.1002/qua.560510403
Abstract
Abstract The modified ionic and covalent valence indices are introduced, defined in the framework of the two‐particle density matrix, with respect to the reference state of separated atoms or ions ( SAL ). They include only quadratic contributions in changes of the molecular charge‐and‐bond order matrix elements, relative to the SAL . General properties of the modified valence indices are examined and illustrative qualitative results for model systems are presented. Numerical UHF SCF MO valence data for selected diatomic and triatomic molecules are reported and interpreted in terms of the valence saturation effect and the ionic vs. covalent valence competition. A three‐orbital valence model of a symmetric transition state of the bond‐forming–bond‐breaking reaction supports the BEBO model postulate of preservation of the total “bond order.” The model predictions are compared with the UHF numerical values. © 1994 John Wiley & Sons, Inc.
Citations
Cited by
- Two-electron valence indices from the Kohn-Sham orbitals
- Hartree-Fock difference approach to chemical valence: Three-electron indices inUHF approximation
- Quantum chemical valence indices from the one-determinantal difference approach
- Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV). [europepmc]
- Theoretical description of halogen bonding - an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV). [europepmc]
- On the origin of internal rotation in ammonia borane. [europepmc]
- Double dative bond between divalent carbon(0) and uranium. [europepmc]
- Electronic Structure and Chemical Bonding of [AmO 2 (H 2 O) n ] 2+/1 . [europepmc]
- Lewis Base Activation of Lewis Acid: A Detailed Bond Analysis. [europepmc]
- Interplay between Gold(I)-Ligand Bond Components and Hydrogen Bonding: A Combined Experimental/Computational Study. [europepmc]
- Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds. [europepmc]
- Polyhedral [M 2 B 5 ] Metallaborane Clusters and Derivatives: An Overview of Their Structural Features and Chemical Bonding. [europepmc]
- Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods. [europepmc]
- Actinyl-Carboxylate Complexes [AnO 2 (COOH) n (H 2 O) m ] 2- n (An = U, Np, Pu, and Am; n = 1-3; m = 0, 2, 4; 2 n + m = 6): Electronic Structures, Interaction Features, and the Potential to Adsorbents toward Cs Ion. [europepmc]
- A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc. [europepmc]
- A Comprehensive Analysis of the Metal-Nitrile Bonding in an Organo-Diiron System. [europepmc]
- The Magnetic Behaviour of CoTPP Supported on Coinage Metal Surfaces in the Presence of Small Molecules: A Molecular Cluster Study of the Surface trans -Effect. [europepmc]
- Rhenium(i) complexation-dissociation strategy for synthesising fluorine-18 labelled pyridine bidentate radiotracers. [europepmc]
- A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&B m and An@B n (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40). [europepmc]
- Unusual Square Pyramidal Chalcogenide Mo 5 Cluster with Bridging Pyrazolate-Ligands. [europepmc]
- ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions. [europepmc]
- Computation-Aided Development of Next-Generation Extractants for Trivalent Actinide and Lanthanide Separation. [europepmc]
- Glutathione Peroxidase-Like Activity of Functionalized Tellurides: Insights into the Oxidation Mechanism Through Activation Strain Analysis. [europepmc]
Related