Toward feasible and comprehensive computational protocol for simulation of the spectroscopic properties of large molecular systems: The anharmonic infrared spectrum of uracil in the solid state by the reduced dimensionality/hybrid VPT2 approach

Journal of Physical Chemistry A

Volumn 119, Issue 21, 2015, Pages 5313-5326

  Fornaro, Teresa ^a   Carnimeo, Ivan ^a,b   Biczysko, Malgorzata ^a,c  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; COST EFFECTIVENESS; NUCLEIC ACIDS; PERTURBATION TECHNIQUES; QUANTUM THEORY; VIBRATIONS (MECHANICAL);

ANHARMONIC FREQUENCIES; COMPLEX MOLECULAR SYSTEMS; COMPUTATIONAL PROTOCOLS; INTERMOLECULAR INTERACTIONS; PLUS POLARIZATION QUALITY; QUANTUM MECHANICAL COMPUTATIONS; SPECTROSCOPIC PROPERTY; VIBRATIONAL PERTURBATION THEORY;

DIMERS;

URACIL;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; FEASIBILITY STUDY; HYDROGEN BOND; INFRARED SPECTROPHOTOMETRY; PROCEDURES; QUANTUM THEORY; VIBRATION;

COMPUTER SIMULATION; FEASIBILITY STUDIES; HYDROGEN BONDING; MODELS, CHEMICAL; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; URACIL; VIBRATION;

EID: 84928961705     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp510101y     Document Type: Article

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