Ab initio studies of the vibrational spectra and structure of phosphorus halides. I. Selection of basis functions and the spectra of PCl3

1987 ◽  
Vol 87 (5) ◽  
pp. 2893-2897 ◽  
Author(s):  
R. Shell ◽  
D. Steele ◽  
P. N. Gates
Keyword(s):  
Ab Initio ◽  
Vibrational Spectra ◽  
Basis Functions ◽  
Phosphorus Halides ◽  
Selection Of

Vibrational spectra of stannane: Harmonic force field, Raman and IR intensities from ab initio correlated wavefunctions

1989 ◽  
Vol 130 (1-3) ◽  
pp. 451-456 ◽  
Author(s):  
Javier Fernandez Sanz ◽  
Antonio Marquez ◽  
Claude Pouchan
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Harmonic Force ◽  
Ir Intensities

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

Structural stabilities and transformations in cationized asparagine at finite temperatures: An ab initio molecular dynamics study

2014 ◽  
Vol 13 (04) ◽  
pp. 1450024
Author(s):  
Shoutian Sun ◽  
Jianwen Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Transformation ◽  
Vibrational Spectra ◽  
Room Temperature ◽  
Ab Initio Molecular Dynamics ◽  
And Shifts ◽  
Torsional Angles

The cationic complexes of Asparagine (Asn), M +( Asn ), with M + = Li +, Na +, K +, Cs +, and H +, are models for studying the interaction between cations and Asn. Ab initio molecular dynamics (AIMD) method is employed to simulate their behavior at finite temperatures. Structural transformation between conformers is observed, which becomes progressively easier as the cation varies from Li +, to Na +, K +, Cs +, and H +. The fluctuation of the M +– N and M +– O distances and rotation of torsional angles are significant even at room temperature for K +, Cs + and H +. Vibrational profiles based on AIMD trajectories provide insights into the broadening and shifts in relative intensities observed in the vibrational spectra measured by infrared multi-photon dissociation (IRMPD) experiments.

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