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Volumn 106, Issue 5, 2002, Pages 785-794

Dissociation potential curves of low-lying states in transition metal hydrides. I. Hydrides of Group 4

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; DISSOCIATION; ELECTRONS; HAMILTONIANS; MOLECULES; TRANSITION METALS;

EID: 0037034434     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012644e     Document Type: Article
Times cited : (37)

References (117)
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    • eff(At) = 18 870
    • eff(At) = 18 870.
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    • note
    • 2Δ, in agreement with previous theoretical results.
  • 77
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    • note
    • (a) Exponents of 1.506, 0.875, and 0.784 are used for f functions on Ti, Zr, and Hr, respectively.
  • 78
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    • note
    • (b) The p exponent for H is 1.0.
  • 79
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    • note
    • The effective nuclear charges of Ti, Zr, and Hf atoms are set to 9.57, 192.00, and 1025.28, respectively.
  • 81
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    • note
    • Three p exponents are set as (0.26, 0.065, 0.01625) on Ti, (0.236, 0.059, 0.01475) on Zr, (0.236, 0.059, 0.01475) on Hf, and (4.0, 1.0, 0.25) on H.
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    • See ref 32
    • (c) See ref 32.
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    • note
    • -1 in the ground state (Ω = 3/2) at the dissociation limit of Hf-H.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.