Anharmonic force constants of polyatomic molecules. Test of the procedure for deducing a force field from the vibration-rotation spectrum

1976 ◽  
Vol 98 (9) ◽  
pp. 2373-2379 ◽  
Author(s):  
Donald G. Truhlar ◽  
Radley W. Olson ◽  
Anthony C. Jeannotte ◽  
John Overend
Keyword(s):  
Force Field ◽  
Polyatomic Molecules ◽  
Force Constants ◽  
Vibration Rotation ◽  
Rotation Spectrum ◽  
Anharmonic Force

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 .

The vibration-rotation spectrum of C-fluorophosphaethyne FCP: Fermi resonance and harmonic force field

1983 ◽  
Vol 100 (2) ◽  
pp. 403-415 ◽  
Author(s):  
Keiichi Ohno ◽  
Hiroatsu Matsuura ◽  
Hiromu Murata ◽  
H.W. Kroto
Keyword(s):  
Force Field ◽  
Fermi Resonance ◽  
Harmonic Force ◽  
Vibration Rotation ◽  
Rotation Spectrum

High Resolution FTIR Study of the ν8 Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH

1992 ◽  
Vol 47 (3) ◽  
pp. 475-479 ◽  
Author(s):  
Hans Bürger ◽  
Ralf Kuna ◽  
Gottfried Pawelke ◽  
Silvia Sommer ◽  
Walter Thiel
Keyword(s):  
Experimental Data ◽  
High Resolution ◽  
Force Field ◽  
Ab Initio ◽  
Fourth Order ◽  
Ab Initio Calculation ◽  
Vibration Rotation ◽  
Theoretical Results ◽  
Anharmonic Force ◽  
Anharmonicity Constants

Abstract The ν8 band of CF2NH near 830 cm-1 has been measured with a resolution of 0.003 cm-1 and rotationally analyzed. The band is unperturbed, and its rovibrational parameters are given up to fourth order. Theoretical harmonic and anharmonic force constants have been calculated at the 6-31 G **SCF level, and all vibration-rotation interaction constants αi and anharmonicity constants xij are predicted. The theoretical results are compared with the available experimental data

DENSITY FUNCTIONAL THEORY STUDIES OF SPECTROSCOPIC CONSTANTS AND ANHARMONIC FORCE FIELD OF O35ClO

2013 ◽  
Vol 12 (02) ◽  
pp. 1250117 ◽  
Author(s):  
ZILIANG ZHU ◽  
MEISHAN WANG ◽  
CHUANLU YANG ◽  
MEIZHONG MA ◽  
WENWANG LIU
Keyword(s):  
Force Field ◽  
Density Functional ◽  
Equilibrium Structure ◽  
Substantial Improvement ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Functional Theory ◽  
Vibration Rotation ◽  
Centrifugal Distortion Constants ◽  
Anharmonic Force

The equilibrium structure, spectroscopy constants and anharmonic force field of O35ClO have been calculated at B3PW91 and B3LYP levels of theory with two basis sets 6-311++G(2df,2pd) and 6-311++G(3df,3pd) , respectively. The computed geometries, dipole moment, rotational constants, vibration–rotation interaction constants, vibrational band origins, anharmonic constants, quartic, and sextic centrifugal distortion constants are compared with the available experimental data. The cubic and quartic force constants are predicted. The calculated results show that the B3PW91 results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from B3LYP.

Theoretical study of spectroscopic constants and anharmonic force field of formaldehyde

2014 ◽  
Vol 13 (06) ◽  
pp. 1450049 ◽  
Author(s):  
Xuejun Wang ◽  
Meishan Wang ◽  
Chuanlu Yang ◽  
Jing Li ◽  
Dianmin Tong
Keyword(s):  
Force Field ◽  
Theoretical Data ◽  
Dft Method ◽  
Force Constants ◽  
Coupling Constants ◽  
Basis Set ◽  
Basis Sets ◽  
Spectroscopic Constants ◽  
Equilibrium Geometries ◽  
Anharmonic Force

The equilibrium geometries of formaldehyde are optimized with B3LYP, B3PW91 and MP2 methods employing three basis sets 6-311++G(2d,2p), aug-cc-pVTZ and cc-pVTZ, respectively, which agree well with the corresponding experimental and previous theoretical data. The best optimized geometries are obtained at the theoretical level B3LYP/6-311++G(2d,2p) basis set. Basing on the calculated equilibrium geometries, the spectroscopic constants and anharmonic force field of H 2 CO are investigated. The results show that DFT method is superior to MP2 method at the calculation of spectroscopic constants and force constants of H 2 CO . The vibration–rotation interaction constants and fundamental vibrational wave numbers of H 2 CO are firstly theoretically calculated. The Coriolis coupling constants, cubic force constants and most of quartic force constants are firstly theoretically predicted.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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