Vibrational frequencies and force constants of some Group IVa and Group Va hexafluoride ions

1967 ◽  
Vol 6 (12) ◽  
pp. 2212-2216 ◽  
Author(s):  
George M. Begun ◽  
Aaron C. Rutenberg
Keyword(s):  
Vibrational Frequencies ◽  
Force Constants ◽  
Group Iva

Force Constants from Vibrational Frequencies

1968 ◽  
pp. 177-178
Author(s):  
J.M. WILSON ◽  
R.J. NEWCOMBE ◽  
A.R. DENARO ◽  
R.M.W. RICKETT
Keyword(s):  
Vibrational Frequencies ◽  
Force Constants

AB INITIO STUDY OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OF AsH2 RADICAL

2011 ◽  
Vol 10 (06) ◽  
pp. 849-860 ◽  
Author(s):  
YURONG GUO ◽  
MEISHAN WANG ◽  
CHUANLU YANG ◽  
YUTING SUN ◽  
ZILIANG ZHU
Keyword(s):  
Force Field ◽  
Experimental Studies ◽  
Dft Method ◽  
Equilibrium Structure ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Rotational Constants ◽  
Anharmonic Force

The equilibrium structure, spectroscopic constants and anharmonic force field of AsH2 have been investigated at B3LYP, B3PW91 and MP2 methods employing the basis sets of cc-pVNZ and aug-cc-pVNZ (N ∈ { T , Q }), respectively. The computed geometries, rotational constants, part of vibrational frequencies, quartic and sextic centrifugal distortion constants are compared with the available experimental data or theoretical results. The other vibrational frequencies, equilibrium rotational constants, anharmonic constants, vibration–rotation interaction constants, cubic and quartic force constants of AsH2 are also predicted for the first time. Furthermore, the calculated results show that the DFT method is superior to MP2 at the calculations of geometries, spectroscopic constants and force constants. The B3PW91/aug-cc-pVQZ results are more reliable. Our predictions can provide useful data for the experimental studies of the corresponding spectroscopic constants of AsH2 .

Kinematical evaluation of force constants: application to trihalides of phosphorus and arsenic

1970 ◽  
Vol 23 (5) ◽  
pp. 881 ◽  
Author(s):  
SN Rai ◽  
SN Thakur
Keyword(s):  
Force Constant ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Arbitrary Parameter ◽  
Two Dimensional ◽  
Matrix Elements ◽  
Bending Force ◽  
Symmetry Species

The F-matrix elements for the two-dimensional symmetry species are dependent on one arbitrary parameter in addition to the vibrational frequencies. This parameter has been chosen as an angle � (0 ≤ � ≤ 2π) and the F-matrix elements for the A1- and the E-species of trihalides of phosphorus and arsenic have been studied as functions of �. It is found that the best values of the force constants obtained from Coriolis 1; constants can be correlated with those values of the angle ξ for which the bending force constant exhibits a minimum.

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