O. Theory to give a simple equation for the energy of a diatomic molecule in terms of atomic spectral parameters and nuclear attraction integrals. The equation has been used to calculate the potential energy curves of 24 electronic states of the diatomic hydrides of second row elements and 24 ...
Molecular orbital theory of the hydrogen bond. XII. Amide hydrogen bonding in formamide–water and formamide‐formaldehyde systems AbinitioSCF calculations with a minimal STO−3G basis set have been performed to determine the equilibrium structures and energies of dimers having fo... JED Bene - 《...
Understanding the Nature of Bonding in Transition Metal Complexes: From Dewar's Molecular Orbital Model to an Energy Partitioning Analysis of the Metal-... G Frenking 被引量: 0发表: 2001年 The PMO Theory of Organic Chemistry This textbook introduces the perturbation molecular orbital (PMO) th,eo...
Ahmed Zewail, The Nobel Prize in Chemistry 1999, "for his studies of the transition states of chemical reactions using femtosecond spectroscopy" (J. Chem. Phys. 88, 6672 (1988)) 2. Rudolph A. Marcus, The Nobel Prize in Chemistry 1992, "for his contributions to the theory of electron tran...
These make it possible to characterise quantitatively, how well a bonding picture describes the chemical system. As proof of concept, we apply the theory for the investigation of the bond structures of several molecules. We show that the non-existence of well-defined multiorbital correlation ...
Molecular orbital theory of the hydrogen bond. XI. The effect of hydrogen bonding on the n鈫捪 transition in dimers HOH鈰呪媴鈰匫CHR A b i n i t i o SCF鈭扖I calculations with a minimal STO鈭basis set have been performed to determine singlet n鈫捪 transition energies for a series of...
thes-orbital can interact with the metal’sdz²orbital, generating a bondingσand an antibondingσ* MO (Fig.2a). The remaining fourd-orbitals form the nonbondingnδandnπMOs. We can therefore fill up to five MOs before populating the antibondingσ*-orbital and thereby weakening the adsorbat...
Ahmed Zewail, The Nobel Prize in Chemistry 1999, "for his studies of the transition states of chemical reactions using femtosecond spectroscopy" (J. Chem. Phys. 88, 6672 (1988)) Rudolph A. Marcus, The Nobel Prize in Chemistry 1992, "for his contributions to the theory of electron transfer...
Molecular orbital theory is introduced to explain magnetism, bond order, and hybridization, which will be important in later discussions of the chemistry of carbon. Intermolecular forces, including hydrogen bonding, are discussed with a special Case Study focusing on the special properties of water. ...
The atomically defined nature of the molecular transport channel allows the prediction of the device behaviour using a combination of density functional theory (DFT) and quantum transport theory19,20. For the isolated molecule, the highest occupied molecular orbital (HOMO) and the lowest unoccupied mo...