Intermolecular Interaction between Hexafluorobenzene and Benzene:  Ab Initio Calculations Including CCSD(T) Level Electron Correlation Correction

2006 ◽  
Vol 110 (5) ◽  
pp. 2027-2033 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Tadafumi Uchimaru ◽  
Masuhiro Mikami
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction ◽  
Electron Correlation ◽  
Correlation Correction

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

Ab Initio Calculations of Intermolecular Interaction of CHF3Dimer:  Origin of Attraction and Magnitude of CH/F Interaction

2003 ◽  
Vol 107 (39) ◽  
pp. 7962-7968 ◽  
Author(s):  
Seiji Tsuzuki ◽  
Tadafumi Uchimaru ◽  
Masuhiro Mikami ◽  
Shingo Urata
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interaction

Conformational Structure of Chloromethyldichlorophosphines

2002 ◽  
Vol 57 (6-7) ◽  
pp. 333-336
Author(s):  
Evgenii A. Romanenko ◽  
Alexander M. Nesterenko
Keyword(s):  
Experimental Data ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Conformational Structure ◽  
Gauche Conformation ◽  
Nuclear Quadrupole ◽  
Set Up ◽  
Good Agreement

IThe 35Cl nuclear quadrupole resonances (77 K) and ab initio calculations of trichloromethyldichlorophosphine () show that it exists in the chess conformation form. The barrier to internal rotation about the P-C bond in I at the RHF/6-31++ G(d,p) level equals to 38.1 kJ mol-1. In chloromethyldichlorophosphine (II) the extension of the basis set up to the RHF/6-311++G(df, pd) level does not improve the description of the most preferable gauche-conformation; only if electron correlation (at the MP2 level) is taken into account the results are in a good agreement with experimental data.

Sign in / Sign up

Export Citation Format

Share Document