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Volumn 68, Issue 3, 2003, Pages 352041-3520413

Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms

Author keywords

[No Author keywords available]

Indexed keywords

FURAN DERIVATIVE; OLIGOMER; POLYACETYLENE; POLYFURAN; POLYMER; POLYPYRROLE; POLYTHIOPHENE; THIOPHENE DERIVATIVE; UNCLASSIFIED DRUG;

EID: 0345602012     PISSN: 10980121     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (154)

References (108)
  • 7
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    • J. Alper, Science 246, 208 (1989).
    • (1989) Science , vol.246 , pp. 208
    • Alper, J.1
  • 53
    • 0034319689 scopus 로고    scopus 로고
    • and references therein
    • B. Delley, J. Chem. Phys. 113, 7756 (2000), and references therein.
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756
    • Delley, B.1
  • 80
    • 33646608640 scopus 로고    scopus 로고
    • note
    • The doubled numeric set of basis functions refers to using more than simply a set of minimum basis atomic orbitals, adding also a second set of 2 + ion atomic orbitals for heavy atoms to give greater variational freedom. There are no pseudopotentials, since a full minimal set of neutral atomic orbitals are used for core electrons and both sets of atomic orbitals are used for valence electrons, with an additional orbital with higher angular momentum for polarization effects.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.