Ab-initio calculations of energy stability, geometric structure, force fields, and vibrational spectra of complex ions M2X? (M = Li, Na; X = F, OH), with an accounting for electron correlation

1989 ◽  
Vol 29 (5) ◽  
pp. 675-684 ◽  
Author(s):  
V. G. Solomonik ◽  
V. V. Sliznev ◽  
T. P. Pogrebnaya
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Electron Correlation ◽  
Geometric Structure ◽  
Force Fields ◽  
Energy Stability ◽  
Complex Ions

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 stability, vibrational spectra and ab initio calculations for chloromethyl methyl silane and chloromethyl methyl difluorosilane

1999 ◽  
Vol 480-481 ◽  
pp. 147-151 ◽  
Author(s):  
Gamil A. Guirgis ◽  
Yasser E. Nashed ◽  
James B. Robb II ◽  
Peter Klaeboe ◽  
Pengqian Zhen ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Conformational Stability

Vibrational Spectra and Structure of CH3Cl:H2O, CH3Cl:HDO, and CH3Cl:D2O Complexes. IR Matrix Isolation and ab initio Calculations

2005 ◽  
Vol 109 (45) ◽  
pp. 10273-10279 ◽  
Author(s):  
Nadia Dozova ◽  
Lahouari Krim ◽  
M. Esmaïl Alikhani ◽  
Nelly Lacome
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Matrix Isolation

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.

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