s-trans-1,3-Butadiene and Isotopomers:  Vibrational Spectra, Scaled Quantum-Chemical Force Fields, Fermi Resonances, and C−H Bond Properties

2006 ◽  
Vol 110 (26) ◽  
pp. 8044-8059 ◽  
Author(s):  
Donald C. McKean ◽  
Norman C. Craig ◽  
Yurii N. Panchenko
Keyword(s):  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Force Fields ◽  
Bond Properties ◽  
Chemical Force ◽  
Fermi Resonances

Infrared Spectra of CF2═CHD and CF2═CD2: Scaled Quantum-Chemical Force Fields and an Equilibrium Structure for 1,1-Difluoroethylene

2010 ◽  
Vol 114 (34) ◽  
pp. 9309-9318 ◽  
Author(s):  
Donald C. McKean ◽  
Mark M. Law ◽  
Peter Groner ◽  
Andrew R. Conrad ◽  
Michael J. Tubergen ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Quantum Chemical ◽  
Force Fields ◽  
Equilibrium Structure ◽  
Chemical Force

Structure, spectra and internal rotation of bis(trimethylsilyl) acetylene: spectral analysis by scaling quantum-chemical force fields and two methods for calculating vibrational effects

2000 ◽  
Vol 523 (1-3) ◽  
pp. 1-22 ◽  
Author(s):  
V.A. Sipachev ◽  
L.S. Khaikin ◽  
O.E. Grikina ◽  
V.S. Nikitin ◽  
M. Trætteberg
Keyword(s):  
Spectral Analysis ◽  
Internal Rotation ◽  
Quantum Chemical ◽  
Force Fields ◽  
Chemical Force

Vibrational spectra of 1,1,3,3-tetramethyl-2-nitroguanidine and their interpretation with the use of scaling of quantum-chemical force field

2008 ◽  
Vol 57 (3) ◽  
pp. 499-505 ◽  
Author(s):  
L. S. Khaikin ◽  
O. E. Grikina ◽  
B. V. Lokshin ◽  
K. P. Dyugaev ◽  
A. M. Astakhov
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Chemical Force

The structure and spectra of 1-silylpropyne: scaled quantum-chemical force fields and vibrational effects

2001 ◽  
Vol 567-568 ◽  
pp. 85-99 ◽  
Author(s):  
L.S. Khaikin ◽  
O.E. Grikina ◽  
V.A. Sipachev ◽  
M. Traetteberg
Keyword(s):  
Quantum Chemical ◽  
Force Fields ◽  
Chemical Force

Hexamethylenetetramine (urotropine) C6H12N2: Interpreting the vibrational spectra of -d0 and -d12 isotopomers by scaling the quantum-chemical force field

2014 ◽  
Vol 88 (3) ◽  
pp. 450-456 ◽  
Author(s):  
L. S. Khaikin ◽  
O. E. Grikina ◽  
I. V. Kochikov ◽  
N. F. Stepanov
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Chemical Force

Scaled Quantum Chemical Force Fields for 1,1-Difluorocyclopropane and the Influence of Vibrational Anharmonicity

2008 ◽  
Vol 112 (29) ◽  
pp. 6760-6771 ◽  
Author(s):  
Donald C. McKean ◽  
Norman C. Craig ◽  
Mark M. Law
Keyword(s):  
Quantum Chemical ◽  
Force Fields ◽  
Vibrational Anharmonicity ◽  
Chemical Force

Schwingungsspektren und Kraftkonstanten einiger Tertiärbutylacetylene

1970 ◽  
Vol 25 (8-9) ◽  
pp. 1281-1291
Author(s):  
W. Hüttner ◽  
W. Zeil
Keyword(s):  
Force Field ◽  
Least Squares ◽  
Vibrational Spectra ◽  
Least Squares Method ◽  
Force Fields ◽  
Preceding Paper ◽  
Force Constants ◽  
Bond Properties ◽  
Tertiary Butyl ◽  
Good Agreement

Abstract A normal co-ordinate analysis of the vibrational spectra of the (CH3)3C-C = C-H, - D, -Cl, -Br and -J compounds has been carried out, and force constants of three slightly different simplified valence force fields have been obtained. Both the iteration procedure described in the preceding paper, and a well-known least-squares technique were used in the computations. The first method proved successful for all species and all force fields. The least-squares method yielded converging results in the case of tertiary butyl acetylene, when the two isotopic frequency sets were refined simultaneously and when a sufficient amount of constraint was introduced into the force field. The force constants belonging to the same force field as obtained by the two independent methods are in good agreement. The valence constants of the acetylenic chain seem to reveal some expected distinctions in the bond properties of the pure acetylene and the halogenated compounds.

Force Fields in Liquid and Solid Cu Metal: Relation Between Quantum Chemical and Density Functional Treatments

1998 ◽  
Vol 36 (4) ◽  
pp. 207-214 ◽  
Author(s):  
N. H. March ◽  
K. Ray
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Force Fields

Vibrational Spectra of Linear Oligomers of Carbonic Acid: A Quantum Chemical Study

2012 ◽  
Vol 116 (6) ◽  
pp. 1638-1647 ◽  
Author(s):  
Sandeep K. Reddy ◽  
Chidambar H. Kulkarni ◽  
Sundaram Balasubramanian
Keyword(s):  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Carbonic Acid ◽  
Quantum Chemical Study ◽  
Chemical Study
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