Ab initio calculations on intermolecular forces. III. Effect of electron correlation on the hydrogen bond in the hydrofluoric acid dimer

1974 ◽  
Vol 96 (15) ◽  
pp. 4761-4766 ◽  
Author(s):  
Hans Lischka
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Hydrofluoric Acid ◽  
Intermolecular Forces

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)...

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.

Ab initio calculations on localized electrons in alcoholic matrices: hydrogen-bond defect model

1988 ◽  
Vol 92 (7) ◽  
pp. 1712-1715 ◽  
Author(s):  
H. Tachikawa ◽  
M. Ogasawara ◽  
M. Lindgren ◽  
A. Lund
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Defect Model ◽  
Localized Electrons

Ab initio calculations of adsorbate hydrogen-bond strength: ammonia on Pt(111)

1996 ◽  
Vol 368 (1-3) ◽  
pp. 253-257 ◽  
Author(s):  
D.R. Jennison ◽  
P.A. Schultz ◽  
M.P. Sears
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Bond Strength
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