Ab initio calculation of Raman vibrational signatures of 2,4-dinitrotoluene, 2,6-dinitrotoluene and 2,4,6-trinitrotoluene

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 6756, Issue , 2007, Pages

  Castillo Chará, Jairo ^a   Manrique Bastidas, César ^b   Mina, Nairmen ^b   Castro, Miguel E ^b   Hernández Rivera, Samuel P ^b  

^a FAYETTEVILLE STATE UNIVERSITY   (United States)

^b UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

B3LYP; DNT; Raman intensities; Raman vibrational frequencies; Sadlej pVTZ basis; TNT

Indexed keywords

BENDING FREQUENCIES; NORMAL COORDINATE ANALYSIS;

DENSITY FUNCTIONAL THEORY; POTENTIAL ENERGY; RAMAN SCATTERING; SET THEORY;

TOLUENE;

EID: 42449156044     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.752612     Document Type: Conference Paper

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