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Volumn 125, Issue 1, 2006, Pages

Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC VIBRATIONNS; FRANCK CONDON FACTORS; POLYATOMIC MOLECULES; VIBRATIONAL SELF CONSISTENT-FIELD (VSCF);

EID: 33745788568     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2209676     Document Type: Article
Times cited : (39)

References (79)
  • 42
  • 46
    • 33745786501 scopus 로고    scopus 로고
    • University of Tokyo, Tokyo, Japan
    • K. Yagi, SlNDO, University of Tokyo, Tokyo, Japan, 2006.
    • (2006) SlNDO
    • Yagi, K.1
  • 52
    • 33745788056 scopus 로고    scopus 로고
    • private communication
    • S. Iwata (private communication).
    • Iwata, S.1
  • 74
    • 33745765139 scopus 로고    scopus 로고
    • note
    • The calculated CO and CH bond lengths and HCH bond angle are 1.197 Å, 1.107 Å, and 121.1° at the coupled-cluster with singles, doubles, and triples (CCSDT) level with the cc-pVTZ basis set; 1.192 Å, 1.103 Å, and 121.4° at the ionization-potential equation-of-motion CCSD (IP-EOM-CCSD) method with the cc-pVTZ basis set; and 1.200 Å, 1.114 Å, and 121.2° at the CCSD(T) (frozen cone) level with the aug-cc-pVTZ basis set. None of these results seems to be an essential improvement over the CCSD(T)/cc-pVTZ result in comparison with the experimental data in Table IV.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.