Ab initio calculations of many-body interactions for compressed solid argon

2015 ◽  
Vol 143 (17) ◽  
pp. 174506 ◽  
Author(s):  
Chunling Tian ◽  
Fusheng Liu ◽  
Lingcang Cai ◽  
Hongkuan Yuan ◽  
Hong Chen ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Many Body ◽  
Solid Argon ◽  
Many Body Interactions

scholarly journals Three-nucleon forces

2014 ◽  
Vol 23 (09) ◽  
pp. 1430015 ◽  
Author(s):  
Peter U. Sauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Body Problem ◽  
Many Body ◽  
Nuclear Systems ◽  
The Difference

In this paper, the role of three-nucleon forces in ab initio calculations of nuclear systems is investigated. The difference between genuine and induced many-nucleon forces is emphasized. Induced forces arise in the process of solving the nuclear many-body problem as technical intermediaries toward calculationally converged results. Genuine forces make up the Hamiltonian. They represent the chosen underlying dynamics. The hierarchy of contributions arising from genuine two-, three- and many-nucleon forces is discussed. Signals for the need of the inclusion of genuine three-nucleon forces are studied in nuclear systems, technically best under control, especially in three-nucleon and four-nucleon systems. Genuine three-nucleon forces are important for details in the description of some observables. Their contributions to observables are small on the scale set by two-nucleon forces.

Ab initio calculations of many-body energy expansion in Linn+F? clusters

1992 ◽  
Vol 41 (2) ◽  
pp. 281-292 ◽  
Author(s):  
A. S. Shalabi ◽  
M. A. Kamel ◽  
Kh. M. Eid
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Many Body ◽  
Body Energy ◽  
Energy Expansion

A COMPUTER SIMULATION STUDY ON LEWIS ACID–BASE INTERACTIONS AND COOPERATIVE C-H⋯O WEAK HYDROGEN BONDING IN VARIOUS CO2 COMPLEXES

2011 ◽  
Vol 10 (04) ◽  
pp. 483-508 ◽  
Author(s):  
XINGMEI ZHANG ◽  
XIAOLONG HAN ◽  
WENHAO XU
Keyword(s):  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Lewis Acid ◽  
Many Body ◽  
Acid Base ◽  
Base Interaction ◽  
Many Body Interactions ◽  
Acid Base Interaction

The Lewis acid–base interaction and cooperative C-H⋯O weak hydrogen bonding have been widely suggested as two key factors in the solubility of CO2 -philic materials. In this work, both ab initio and Monte Carlo simulations were performed to investigate the properties of the two important interactions between CO2 and several common organic molecules. Binding energies, geometries and charge transfer were calculated by ab initio method, showing that the mutual enhancement between the two sorts of interactions plays an important role in the stability of the CO2 complexes. Monte Carlo simulations were employed to investigate the effect of many-body interactions in real solutions. The results show that the many-body interactions also have a significant impact on the energetic and geometric properties of the CO2 complexes. Moreover, the self-aggregation of strong polar molecules will greatly weaken the effective Lewis acid–base interaction due to the zone overlapping, which needs to be taken into account in the design of future CO2 -philes.

Sign in / Sign up

Export Citation Format

Share Document