Incorporation of solvent effects into density functional predictions of molecular polarizabilities and hyperpolarizabilities

International Journal of Quantum Chemistry

Volumn 86, Issue 4, 2002, Pages 347-355

  Wu, Guo Shi ^a   Zhu, Weihua ^a   Jiang, Yuansheng ^b  

^a TSINGHUA UNIVERSITY   (China)

^b NANJING UNIVERSITY   (China)

Author keywords

Cavity size; Conductor like screening model (COSMO); Density functional theory (DFT); First hyperpolarizability; Linear polarizability

Indexed keywords

COMPUTATIONAL METHODS; MOLECULAR STRUCTURE; ORGANIC SOLVENTS; POLARIZATION; PROBABILITY DENSITY FUNCTION;

HYPERPOLARIZABILITIES; MOLECULAR POLARIZABILITIES;

BENZENE;

EID: 84962468413     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10029     Document Type: Article

References (43)