scholarly journals Intermolecular interactions in optical cavities: An ab initio QED study

2021 ◽  
Vol 154 (9) ◽  
pp. 094113
Author(s):  
Tor S. Haugland ◽  
Christian Schäfer ◽  
Enrico Ronca ◽  
Angel Rubio ◽  
Henrik Koch
Keyword(s):  
Ab Initio ◽  
Intermolecular Interactions ◽  
Optical Cavities

scholarly journals Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

ACS Photonics ◽  
2018 ◽  
Vol 5 (3) ◽  
pp. 992-1005 ◽  
Author(s):  
Johannes Flick ◽  
Christian Schäfer ◽  
Michael Ruggenthaler ◽  
Heiko Appel ◽  
Angel Rubio
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Optical Cavities ◽  
Effective Potentials ◽  
Molecular Ground State

The nature of intermolecular interactions in pyridinium–anion–β-hexachlorocyclohexane molecular crystals

2017 ◽  
Vol 19 (31) ◽  
pp. 20691-20698 ◽  
Author(s):  
I. G. Grosu ◽  
M. I. Rednic ◽  
M. Miclăuş ◽  
I. Grosu ◽  
A. Bende
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Molecular Crystals ◽  
Pyridinium Cations ◽  
High Level

The nature of intermolecular interactions in different molecular crystal configurations formed by pyridinium cations, chloride or bromide anions as well as β-hexachlorocyclohexane (β-HCH) molecules has been investigated using high level ab initio quantum chemistry methods.

Intermolecular interactions and proton transfer in the hydrogen halide–superoxide anion complexes

2016 ◽  
Vol 18 (8) ◽  
pp. 6201-6208 ◽  
Author(s):  
Sebastian J. R. Lee ◽  
J. Wayne Mullinax ◽  
Henry F. Schaefer
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Superoxide Anion ◽  
Radical Anion ◽  
Superoxide Radical ◽  
Hydrogen Halide ◽  
Superoxide Radical Anion ◽  
Anion Complexes

We characterize the intermolecular interactions between the halogen halides and the superoxide radical anion with ab initio computations.

scholarly journals Theoretical insights into the properties of the borazine… X- complexes (X- = H, F, Cl, CN, NC or NCO)

2009 ◽  
Vol 74 (10) ◽  
pp. 1105-1111 ◽  
Author(s):  
Reza Ghiasi
Keyword(s):  
Charge Transfer ◽  
Chemical Shift ◽  
Total Energy ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Interaction Energies ◽  
Ab Initio Method ◽  
Nucleus Independent Chemical Shift

The character of the NH ...X- (X- = H, F, Cl, CN, NC or NCO) interactions of borazine with anions was studied using ab initio method. The interaction energies were calculated at the B3LYP/6-311++G(d,p) level. The energetic and geometric characteristics of the complexes were compared. The 'atoms in molecules' methodology was used to analyze the electron density and to obtain atomic contributions to the total energy and charge of the systems. Natural bond orbital (NBO) analysis demonstrated the charge transfer in the study of the nature of the intermolecular interactions. The aromaticity of these compounds was predicted in light of the nucleus-independent chemical shift (NICS).

Sign in / Sign up

Export Citation Format

Share Document