Force constants, vibrational frequencies, and barriers to intramolecular rearrangements in LiNC, LiBO2, and LiNO2 according to data from nonempirical calculations with the consideration of electron correlation

1990 ◽  
Vol 31 (3) ◽  
pp. 386-391
Author(s):  
V. G. Solomonik ◽  
V. L. Bugaenko
Keyword(s):  
Electron Correlation ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Intramolecular Rearrangements ◽  
Nonempirical Calculations

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 .

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