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Volumn 120, Issue 44, 1998, Pages 11456-11466

Relativistic density functional study of the geometry, electronic transitions, ionization energies, and vibrational frequencies of protactinocene, Pa(η8-C8H8)2

Author keywords

[No Author keywords available]

Indexed keywords

ORGANOMETALLIC COMPOUND; PROTACTINOCENE; UNCLASSIFIED DRUG; URANOCENE;

EID: 0032508867     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja9821145     Document Type: Article
Times cited : (60)

References (99)
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    • 1/2g state is still 0.245 eV closer to the ground state than it is in the SOCI calculations
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    • note
    • Because of the flatness of the potential surfaces for these low-energy vibrations, we have increased the numerical integration accuracy of our calculations relative to the state energy calculations. In the ADF method, that corresponded to an increase in the INTEGRATION parameter from 6.0 to 8.0. At the PW91 level, this increased integration accuracy assured that none of the frequencies were imaginary.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.