Structure and vibrational frequencies of [HCNKrF]+. An ab initio study including electron correlation

1989 ◽  
Vol 85 (11) ◽  
pp. 1827 ◽  
Author(s):  
Mark A. Vincent ◽  
Ian H. Hillier
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Vibrational Frequencies ◽  
Ab Initio Study

scholarly journals An ab initio study on the insertion reactions of CH [X2II] with NH3, H2O, and HF

1996 ◽  
Vol 74 (6) ◽  
pp. 910-917 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ruo-Zhuang Liu ◽  
Ming-Bao Huang ◽  
Zhonghua Yu
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Lower Energy ◽  
Energy Surface ◽  
Molecular Orbital Calculations ◽  
Ab Initio Study ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical ◽  
Water Hydrogen

The mechanisms of the reactions of CH (X2II) with NH3, H2O, and HF have been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to the second order. For each of the three CH reactions, the insertion path has been found in the potential energy surface; in the calculated insertion path there exists an intermediate complex prior to the transition state that has a lower energy than the reactants. Energetic results indicate that insertion paths are favourable channels for these CH reactions, which is in line with proposals based on kinetic experiments. Key words: CH radical, ammonia, water, hydrogen fluoride, reaction mechanism.

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

2005 ◽  
Vol 43 (4) ◽  
pp. 453-461 ◽  
Author(s):  
P. Lab�guerie ◽  
F. Pascale ◽  
M. M�rawa ◽  
C. Zicovich-Wilson ◽  
N. Makhouki ◽  
...  
Keyword(s):  
Ab Initio ◽  
Elastic Properties ◽  
Vibrational Frequencies ◽  
Ab Initio Study

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

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