Ab initio molecular geometry and anharmonic vibrational spectra of thiourea and thiourea-d4

Journal of Computational Chemistry

Volumn 32, Issue 4, 2011, Pages 718-729

  Kowal, Andrzej T ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

anharmonic; correlation; force field; thiourea; vibrational

Indexed keywords

AB INITIO; AB INITIO METHOD; ANHARMONIC; ANHARMONIC CORRECTION; BASIS SETS; CONFIGURATION INTERACTIONS; CORRELATION; DEFORMATION MODES; DIFFUSE FUNCTIONS; DIRECT APPROACH; DOUBLE EXCITATIONS; FORCE FIELDS; HARTREE-FOCK; IMAGINARY FREQUENCY; INTERNAL COORDINATES; MEAN FIELD; MODE COUPLING; MODE-MODE CORRELATION; MOELLER; MOLECULAR GEOMETRIES; NATURAL ABUNDANCE; OUT-OF-PLANE; PLESSET PERTURBATION THEORY; QUARTIC FORCE FIELDS; SECOND ORDERS; SELF-CONSISTENT FIELD; STABLE CONFORMERS; STATIONARY POINTS; SYMMETRY CONSTRAINTS; TRIPLE-ZETA QUALITY; VIBRATIONAL; WAVE NUMBERS;

ASTATINE; CORRELATION METHODS; DEFORMATION; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; UREA; VIBRATIONAL SPECTRA;

THIOUREAS;

EID: 79251488791     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21665     Document Type: Article

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