Molecular orbital studies of electron donor-acceptor complexes. 4. Energy decomposition analysis of halo-complexes: ammonia-fluorine, -chlorine, -chlorine fluoride, methanamine-chlorine fluoride, formaldehyde-fluorine, hydrogen fluoride-chlorine fluoride, and fluorine-fluorine

1977 ◽  
Vol 99 (2) ◽  
pp. 330-343 ◽  
Author(s):  
Hideaki Umeyama ◽  
Keiji Morokuma ◽  
Shinichi Yamabe
Keyword(s):  
Molecular Orbital ◽  
Hydrogen Fluoride ◽  
Electron Donor ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Donor Acceptor

scholarly journals Nature of the Ru−NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

ChemistryOpen ◽  
2017 ◽  
Vol 6 (3) ◽  
pp. 410-416 ◽  
Author(s):  
Renato P. Orenha ◽  
Marcus V. J. Rocha ◽  
Jordi Poater ◽  
Sérgio E. Galembeck ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Molecular Orbital ◽  
Decomposition Analysis ◽  
Coordination Bond ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition

scholarly journals Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study

2018 ◽  
Vol 14 ◽  
pp. 919-929 ◽  
Author(s):  
Ahmet Altun ◽  
Frank Neese ◽  
Giovanni Bistoni
Keyword(s):  
Hydrogen Fluoride ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Intermolecular Distance ◽  
Local Energy ◽  
Natural Orbital ◽  
Energy Decomposition ◽  
Potential Wells ◽  
Dynamic Charge ◽  
London Dispersion

The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization, and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and compared with available experimental data. Afterwards, the decay of the LED terms with the intermolecular distance (r) is discussed and results are compared with the ones obtained from the popular symmetry adapted perturbation theory (SAPT). It is found that, as expected, electrostatic contributions slowly decay for increasing r and dominate the interaction energies in the long range. London dispersion contributions decay as expected, as r −6. They significantly affect the depths of the potential wells. The interfragment exchange provides a further stabilizing contribution that decays exponentially with the intermolecular distance. This information is used to rationalize the trend of stability of various conformers of the water and hydrogen fluoride dimers.

Sign in / Sign up

Export Citation Format

Share Document