The equilibrium structures, vibrational spectra, NLO and directional properties of transition dipole moments of diguanidinium arsenate monohydrate and diguanidinium phosphate monohydrate. The theoretical DFT calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 65, Issue 5, 2006, Pages 1069-1086

  Drozd, M ^a  

^a INSTITUTE OF LOW TEMPERATURE AND STRUCTURE RESEARCH   (Poland)

Author keywords

DFT; Guanidinium; Hyperpolarizability; Oriented gas model; PED; RHF; Transition dipole moment

Indexed keywords

HYDRATES; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; SPECTRUM ANALYSIS; VIBRATIONS (MECHANICAL);

DIGUANIDINIUM ARSENATE MONOHYDRATE; GAS MODELS; GUANIDINIUM; HYPERPOLARIZABILITY; RESTRICTED HARTREE FOCK (RHF) METHODS; TRANSITION DIPOLE MOMENTS (TDM); VIBRATIONAL SPECTRA;

ARSENIC COMPOUNDS;

ARSENIC ACID; ARSENIC ACID DERIVATIVE; CARBON; GUANIDINE; HYDROGEN; NITROGEN; PHOSPHATE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; SPECTROSCOPY; VIBRATION;

ARSENATES; CARBON; GUANIDINE; HYDROGEN; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITROGEN; PHOSPHATES; SPECTRUM ANALYSIS; VIBRATION; WATER;

EID: 33750741086     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.02.007     Document Type: Article

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