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International Journal of Quantum Chemistry

Volumn 86, Issue 6, 2002, Pages 531-540

Comparative studies on the structures, infrared spectrum, and thermodynamic properties of phthalocyanine using ab initio Hartree-Fock and density functional theory methods

(3) Gong, Xue Dong a Xiao, He Ming a Tian, He b

a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY (China)

b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY (China)

Author keywords

Ab initio; Density functional theory; Infrared spectrum; Phthalocyanine; Structure; Thermodynamic functions

Indexed keywords

CHEMICAL REACTIONS; ELECTRODYNAMICS; ENTHALPY; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL THEORY; ENTHALPY OF FORMATION; HARTREE-FOCK METHOD; PHTHALOCYANINE; PORPHYRIN-BASED SYSTEMS;

AMINES;

EID: 0037138685 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.1112 Document Type: Article

Times cited : (53)

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