메뉴 건너뛰기




Volumn 369, Issue 1-3, 1996, Pages 146-158

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: CO/Cu(100)

Author keywords

Ab initio quantum chemical methods and calculations; Models of surface chemical reactions; Surface electronic phenomena; X ray emission

Indexed keywords

APPROXIMATION THEORY; BAND STRUCTURE; CARBON MONOXIDE; COPPER; ELECTRON TRANSITIONS; EMISSION SPECTROSCOPY; MOLECULAR ORIENTATION; X RAY SPECTROSCOPY;

EID: 0030407902     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(96)00873-4     Document Type: Article
Times cited : (17)

References (35)
  • 15
    • 0042714465 scopus 로고
    • Ph.D. Thesis, Université de Montréal
    • D.R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant and J. Ushio, in: Density Functional Methods in Chemistry, Eds. J. Labanowski and J. Andzelm (Springer, New York, 1991) p. 77; A. St-Amant, Ph.D. Thesis, Université de Montréal, 1992. The present version of the program has been substantially modified by L.G.M. Pettersson.
    • (1992)
    • St-Amant, A.1
  • 22
    • 0042213351 scopus 로고    scopus 로고
    • note
    • The ECP modifications for DISCO were written by L.G.M. Pettersson.
  • 27
    • 0042213350 scopus 로고    scopus 로고
    • note
    • The population analysis is better defined for small basis sets, and the one-center model is strictly defined only for single zeta basis sets [4]. Since the total intensity at the DZ level represents the large basis set spectra quite well, one-center spectra based on population analysis with the DZ-basis sets should be the most appropriate.
  • 31
    • 0043215628 scopus 로고    scopus 로고
    • private communication
    • J. Nordgren, private communication.
    • Nordgren, J.1
  • 34
    • 0041712922 scopus 로고    scopus 로고
    • note
    • The large intensity of the n * elastic peak is due to the unusual role of screening in the carbon spectrum, unaccounted for by the final state frozen anion. Separate state MCSCF optimizations [33] predict a factor of 3 for the relative π * and 5σ intensities, in good accordance with the experimental resonant X-ray emission spectrum [29].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.