Experimental and Theoretical Investigation of the Geometry and Vibrational Frequencies of 1,2,3-Triazole, 1,2,4-Triazole, and Tetrazole Anions

1998 ◽  
Vol 102 (3) ◽  
pp. 620-629 ◽  
Author(s):  
A. A. El-Azhary ◽  
H. U. Suter ◽  
J. Kubelka
Keyword(s):  
Theoretical Investigation ◽  
Vibrational Frequencies

scholarly journals A theoretical investigation of the geometries, vibrational frequencies, and binding energies of several alkali halide dimers

1993 ◽  
Vol 98 (3) ◽  
pp. 2182-2190 ◽  
Author(s):  
Robert P. Dickey ◽  
David Maurice ◽  
Robert J. Cave ◽  
Richard Mawhorter
Keyword(s):  
Theoretical Investigation ◽  
Alkali Halide ◽  
Vibrational Frequencies ◽  
Binding Energies

Theoretical investigation of the normal-mode vibrational frequencies and intensities of ethylene

1988 ◽  
Vol 92 (22) ◽  
pp. 6228-6232 ◽  
Author(s):  
Angela M. Ahern ◽  
Robin L. Garrell ◽  
Kenneth D. Jordan
Keyword(s):  
Normal Mode ◽  
Theoretical Investigation ◽  
Vibrational Frequencies

scholarly journals Theoretical investigation of the infrared spectrum of small polyynes

2018 ◽  
Vol 20 (8) ◽  
pp. 5501-5508 ◽  
Author(s):  
Kirstin D. Doney ◽  
Dongfeng Zhao ◽  
John F. Stanton ◽  
Harold Linnartz
Keyword(s):  
Infrared Spectrum ◽  
Theoretical Investigation ◽  
Vibrational Frequencies

The ro-vibrational parameters of small polyynes are calculated at the CCSD(T)/ANO1 level, including the first anharmonic vibrational frequencies of tetraacetylene.

THEORETICAL INVESTIGATION OF A NEW DIOXIRANE C2O4

2010 ◽  
Vol 09 (02) ◽  
pp. 531-542 ◽  
Author(s):  
MICHAEL HOWART ◽  
BRENDAN YONKE ◽  
JIE SONG
Keyword(s):  
Theoretical Investigation ◽  
Vibrational Frequencies ◽  
The Other ◽  
Atomic Charges ◽  
Triplet States ◽  
Geometric Characteristics ◽  
Equilibrium Geometries

Equilibrium geometries and harmonic vibrational frequencies of two isomers of a new substituted dioxirane, C2O4 , are reported. Molecular geometric characteristics, vibrational frequencies, and local atomic charges, are compared with its analog, CO4. It is found that C2O4 is structurally and chemically similar to CO4: one isomer shows the dioxirane rings like most substituted dioxiranes and the other isomer retains a CO3 ring. Equilibrium geometries and vibrational frequencies of two energetically low-lying triplet states of C2O4 are predicted and analyzed.

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