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A Structural and Vibrational Investigation into Chromylazide, Acetate, Perchlorate, and Thiocyanate Compounds

Part of the SpringerBriefs in Molecular Science Book Series

DOI: 10.1007/978-94-007-5754-7

ISBN: 978-94-007-5753-0

Publisher: Springer Netherlands - Springer Journals

Oct 27, 2012

1 - 4 of 4 Chapters

LitStream

Chapter 1Structural and Vibrational Properties of Chromyl Azide

Brandán, Silvia A.

Pages: 1 –19

[In this chapter, the structural and vibrational properties of chromyl azide were studied from a theoretical point of view using density functional theory (DFT) methods. The initial geometry was fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same...
LitStream

Chapter 2Structural and Vibrational Study on Chromyl Acetate in Different Media

Brandán, Silvia A

Pages: 21 –56

[In this chapter, the structural and vibrational properties of chromyl acetate in different media were studied using density functional theory (DFT) methods. The initial geometries were fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels....
LitStream

Chapter 3Theoretical Study on the Structural and Vibrational Properties of Chromyl Perchlorate

Brandán, Silvia A.

Pages: 57 –73

[Abstract In this chapter a structural and vibrational study for chromyl perchlorate was performed by using the available experimental infrared spectrum and theoretical calculations based on the density functional theory (DFT). The structural properties for the compound, such as the bonds order,...
LitStream

Chapter 4Theoretical Structural and Vibrational DFT Calculations of Chromyl Thiocyanate

Brandán, Silvia A.

Pages: 75 –87

[In this chapter, the structural and vibrational properties of chromyl thiocyanate were studied using density functional theory (DFT) methods. The initial geometries were fully optimized at different theory levels and the harmonic wavenumbers were evaluated at the same levels. Also, the...

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