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Volumn 113, Issue 23, 2000, Pages 10486-10504

Density-functional study of intramolecular ferromagnetic interaction through m-phenylene coupling unit (II): Examination of functional dependence

Author keywords

[No Author keywords available]

Indexed keywords

MAGNETIC PROPERTIES; MONOMERS; POSITIVE IONS;

EID: 0034506644     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290008     Document Type: Article
Times cited : (61)

References (114)
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    • See also, for example, Refs. 1-7.
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    • EPAPS Document No. E-JCPSA6-113-308037 for figures and tables. This document may be retrieved via the EPAPS homepage or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information. The total energies and atomic spin densities of 1a-4a by both CRYSTAL95 and GAUSSIAN94 are given for the purpose of comparison in Table SI of EPAPS
    • See EPAPS Document No. E-JCPSA6-113-308037 for figures and tables. This document may be retrieved 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. The total energies and atomic spin densities of 1a-4a by both CRYSTAL95 and GAUSSIAN94 are given for the purpose of comparison in Table SI of EPAPS.
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    • The total energies of the singlet and triplet states of 2a and 4a by DFT methods are given in Tables SII-I and SII-II, of EPAPS, respectively (see Ref. 74)
    • The total energies of the singlet and triplet states of 2a and 4a by DFT methods are given in Tables SII-I and SII-II, of EPAPS, respectively (see Ref. 74).
  • 83
    • 0342827634 scopus 로고    scopus 로고
    • The exchange energies for the singlet and triplet states of 2a and 4a are given in Tables SIII-I and SIII-II of EPAPS, respectively. The correlation energies for the singlet and triplet states of 2a and 4a are given in Tables SIV-I and SIV-II of EPAPS, respectively (see Ref. 74)
    • The exchange energies for the singlet and triplet states of 2a and 4a are given in Tables SIII-I and SIII-II of EPAPS, respectively. The correlation energies for the singlet and triplet states of 2a and 4a are given in Tables SIV-I and SIV-II of EPAPS, respectively (see Ref. 74).
  • 84
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    • See, for instance, Chap. 8 in Ref. 30
    • See, for instance, Chap. 8 in Ref. 30.
  • 85
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    • The energy gaps between the LS and HS states of 1a-4a are given in Tables SV-I to SV-IV of EPAPS (see Ref. 74)
    • The energy gaps between the LS and HS states of 1a-4a are given in Tables SV-I to SV-IV of EPAPS (see Ref. 74).
  • 86
    • 0343262421 scopus 로고    scopus 로고
    • The orbital energies for the singlet and triplet states of 2a and 4a are given in Tables SVI-I and SVI-IV of EPAPS, respectively (see Ref. 74)
    • The orbital energies for the singlet and triplet states of 2a and 4a are given in Tables SVI-I and SVI-IV of EPAPS, respectively (see Ref. 74).
  • 87
    • 0343698150 scopus 로고    scopus 로고
    • The spin densities of 2a-4a are given in Figs. S1-S3 of EPAPS (see Ref. 74)
    • The spin densities of 2a-4a are given in Figs. S1-S3 of EPAPS (see Ref. 74).
  • 88
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    • The total energies and total spin angular momentums for 1z-5z by these methods are given in Tables SVI of EPAPS (see Ref. 74)
    • The total energies and total spin angular momentums for 1z-5z by these methods are given in Tables SVI of EPAPS (see Ref. 74).
  • 89
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    • The UNO, DNO, HNO, and QNO of 1b are depicted in Fig. S4(a)-(d) of EPAPS (see Ref. 74)
    • The UNO, DNO, HNO, and QNO of 1b are depicted in Fig. S4(a)-(d) of EPAPS (see Ref. 74).
  • 96
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    • private communications
    • N. Koga, private communications.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.