Theoretical Study on the Electronic Spectrum and the Origin of Remarkably Large Third-Order Nonlinear Optical Properties of Organoimide Derivatives of Hexamolybdates

Electronic spectrum of organoimide derivatives of hexamolybdates have first been calculated within the time-dependent density-functional theory in conjunction with Van Leeuwen−Baerends (LB94) exchange correlation potential, statistical average of orbital potentials (SAOP), and gradient-regulated con...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-11, Vol.110 (46), p.23092-23098
Hauptverfasser:	Yang, Guochun, Guan, Wei, Yan, Likai, Su, Zhongmin, Xu, Lin, Wang, En-Bo
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Electronics Imides - chemistry Models, Molecular Models, Theoretical Molybdenum - chemistry Nonlinear Dynamics Optics and Photonics Organometallic Compounds - chemistry Photons Spectrophotometry - methods
Online-Zugang:	Volltext
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