Comparison of theoretical methods and basis sets for ab initio and DFT calculations of the structure and frequencies of normal vibrations of polyatomic molecules

Journal of Applied Spectroscopy

Volumn 71, Issue 2, 2004, Pages 164-172

  Berezin, K V ^a   Nechaev, V V ^a  

^a SARATOV STATE UNIVERSITY   (Russian Federation)

Author keywords

benzene; DFT and ab initio calculations; frequencies of normal vibrations; striazine; structure; wavenumberlinear scaling method

Indexed keywords

BENZENE; INDENE DERIVATIVE; PYRIDINE; PYRROLE; TRIAZINE;

AB INITIO CALCULATION; ARTICLE; ATOMIC PARTICLE; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; FREQUENCY ANALYSIS; GEOMETRY; MATHEMATICAL COMPUTING; MATHEMATICAL PARAMETERS; MOLECULE; POLARIZATION; QUANTUM MECHANICS; THEORETICAL STUDY; VIBRATION;

EID: 3142668378     PISSN: 00219037     EISSN: None     Source Type: Journal    
DOI: 10.1023/B:JAPS.0000032870.02752.5e     Document Type: Article

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