Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: The case of uracil and 2-thiouracil

Chemical Physics Letters

Volumn 388, Issue 4-6, 2004, Pages 279-283

  Barone, Vincenzo ^a   Festa, Gaetano ^a   Grandi, Andrea ^b   Rega, Nadia ^a   Sanna, Nico ^b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b CASPUR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

THIOURACIL; URACIL;

ACCURACY; ARTICLE; DENSITY FUNCTIONAL THEORY; ERROR; NORMAL DISTRIBUTION; VIBRATION;

EID: 1842688206     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.03.024     Document Type: Article

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