Hyperpolarizabilities of substituted polyphenyls

Autor:	Jan Almlöf, Marianna Fanti
Rok vydání:	1996
Předmět:	Series (mathematics) Chemistry Diagonal Ab initio Hyperpolarizability Condensed Matter Physics Biochemistry Molecular physics Dipole Polarizability Quantum mechanics Physics::Atomic and Molecular Clusters Molecule Physics::Atomic Physics Physical and Theoretical Chemistry Basis set
Zdroj:	Journal of Molecular Structure: THEOCHEM. 388:305-313
ISSN:	0166-1280
DOI:	10.1016/s0166-1280(96)80044-3
Popis:	The dipole axis diagonal components of static polarizability α, first-order hyperpolarizability β and second-order hyperpolarizability γ of a series of push-pull polyphenyls are calculated via a simplified sum over states (SOS) technique based on ab initio Hartree-Fock (HF) data with the 6-31G∗∗ basis set. Additional calculations on similar molecules at the same level of theory are performed to help the analysis of results. An explanation is provided for the behavior of the dipole and the three polarizabilities with respect to the increasing molecular size. The role of molecular structure and interactions is analyzed. A new formulation for the simplified missing state analysis is proposed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::66f0b8d99e54f137879cbb765bc9fadd https://doi.org/10.1016/s0166-1280(96)80044-3 Zobrazit plný text záznamu Full Text from ScienceDirect