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Volumn 122, Issue 4, 2005, Pages

Excited electronic states of small water clusters

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; GAS PHASE WATER MONOMERS; PENTAMERS; TRIMERS;

EID: 22944488578     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1830438     Document Type: Article
Times cited : (68)

References (46)
  • 16
    • 0001157659 scopus 로고
    • edited by D. P. Chong (World Scientific, Singapore)
    • M. E. Casida, in Recent Advances in Density Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), Part I, p. 155.
    • (1995) Recent Advances in Density Functional Methods , Issue.1 PART , pp. 155
    • Casida, M.E.1
  • 36
    • 22944446892 scopus 로고    scopus 로고
    • note
    • Several other popular functionals were tried in addition to B3LYP. Each gave a somewhat different monomer TDDFT vertical excitation energy, but all gave nearly parallel excited singlet state potential energy curves that incorrectly flatten out with OH stretching beyond equilibrium.
  • 42
    • 22944477819 scopus 로고    scopus 로고
    • note
    • * potential surface, but is not a minimum. Harmonic vibrational analysis at the stationary point shows two imaginary frequencies, corresponding to modes that lead to cyclic hydrogen-bonded structures. As a consequence, attempts to obtain quasitetrahedral constrained optimum structures for relaxed stretching of a central OH bond in the pentamer failed due to the symmetry lowering that allows collapse into lower energy cyclic structures.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.