Second-order nonlinear optical coefficient of polyphosphazene-based materials: A theoretical study

Journal of Chemical Physics

Volumn 120, Issue 19, 2004, Pages 9401-9409

  Jacquemin, Denis ^a,b   Quinet, Olivier ^a,b   Champagne, Benoît ^a,b   André, Jean Marie ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b FUND FOR SCIENTIFIC RESEARCH   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CHARGES; BOND LENGTHS; OPTICAL COEFFICIENTS; POLYPHOSPHAZENE;

APPROXIMATION THEORY; CHEMICAL BONDS; CHROMOPHORES; COMPUTATIONAL METHODS; CONFORMATIONS; GEOMETRY; NITROGEN; NONLINEAR OPTICS; OLIGOMERS; OPTICAL PROPERTIES; OPTIMIZATION; SILICON;

AROMATIC COMPOUNDS;

EID: 2942586967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1691398     Document Type: Article

References (39)

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34. Other types of calculation methods could be used to obtain the charges, such as the well-known Merz-Singh-Kollman scheme (so-called MK or ESP charges). Test calculations reveal that the use of MK charges does not lead to different qualitative conclusions.
35. See EPAPS Document No. E-JCPSA6-120-307417 for the 6-31G values. A direct link to this document may be found in the online articles HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
36. Nevertheless, this agreement between ab initia and semi-emperical results is probably originating from a fortuitous cancellation of different errors.
37. These ordering are based on MP2/6-31G* results.
38. L is within 13% (4%) of the corresponding MP2/6-31G(d)//HF/6-31G(d) values.
39. L.