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Volumn 21, Issue 6, 2000, Pages 483-504

Hartree-Fock Instabilities and Electronic Properties

Author keywords

Antiaromatic systems; Hartree Fock instabilities; Resonance; Violation of Hund's rule; electronic systems

Indexed keywords


EID: 0001308991     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(20000430)21:6<483::AID-JCC7>3.0.CO;2-O     Document Type: Article
Times cited : (39)

References (73)
  • 50
    • 85037513840 scopus 로고    scopus 로고
    • note
    • Two CASSCF(6,8) types of calculation were performed: a CASSCF considering six electrons in eight π-type MO, noted PP-CAS(6,8), and a CASSCF considering six electrons in five π-type and three σ-type MO, noted PS-CAS(6,8). Let us note that PP-CAS(6,6) calculations (note shown here) could provide the lowest singlet and π → π* triplet states but not the excited π → π* ones while the PP-CAS(6,8) could. However, the lowest triplet state results from a π → σ* transition as obtained either at the HF, the CIS and the PS-CAS(6,8) calculations.
  • 67
    • 0009104198 scopus 로고
    • Hund, F. Z Physik 1925, 33, 345; ibid, 1925, 33, 855.
    • (1925) Z Physik , vol.33 , pp. 345
    • Hund, F.1
  • 68
    • 0043288174 scopus 로고
    • Hund, F. Z Physik 1925, 33, 345; ibid, 1925, 33, 855.
    • (1925) Z Physik , vol.33 , pp. 855


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.