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Volumn 102, Issue 9, 1995, Pages 3703-3711

Calculated properties of P2, P4, and of closed-shell clusters up to P18

Author keywords

[No Author keywords available]

Indexed keywords


EID: 36449001673     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.468552     Document Type: Article
Times cited : (89)

References (74)
  • 26
    • 85034919825 scopus 로고    scopus 로고
    • Convex polyhedral molecules of phosphorus can be characterized by the rings which form the outer surface; following nomenclature introduced in Ref 8, [formula omitted] indicates a polyhedron composed of two three-membered rings, two four-membered rings, and two five-membered rings
  • 53
    • 85034915122 scopus 로고    scopus 로고
    • [formula omitted] plus 2–7kJ/mol as estimated contribution from further gh functions, minus 2 kJ/mol. The latter term is subtracted since upon comparing [formula omitted] to [formula omitted] it appears likely that [formula omitted] slightly overestimates the effects of enlarging the d,f part of the basis set
  • 55
    • 33745021264 scopus 로고
    • CODATA Task Group on key values for thermodynamics, 1977
    • (1978) J. Chem. Thermodynam , vol.10 , pp. 903
  • 64
    • 85034921419 scopus 로고    scopus 로고
    • This finding is in line with independent and as yet unpublished results by P. R. Taylor, T. J. Lee, and A. P. Rendell, San Diego Supercomputer Institute (personal communication, 1994). An unambiguous deduction of the equilibrium bond length of [formula omitted] from its rotation-vibration Raman spectrum necessitates detailed knowledge of the anharmonic force field
  • 65
    • 85034929456 scopus 로고    scopus 로고
    • It would be desirable to test if, as advertised, an inclusion of g functions into the basis set does not increase the computed energy of 2/3 [formula omitted] relative to that of [formula omitted] by more than about 2 kJ/mol. However, this is computationally not feasible for us. We are aware that g functions stabi lize [formula omitted] relative to [formula omitted] by 15 kJ/mol (CCSD(T)fc level of theory), but this effect is really tied to the presence of the π bonds in [formula omitted] since 8.5 kJ/mol out of these 15 kJ/mol arise from triples (,T) contributions. The computed CCSD(T) energies of the reaction [formula omitted] show no significant basis set dependencies of the triples contributions, Table II
  • 71
    • 85034920786 scopus 로고    scopus 로고
    • Unpublished ab initio calculations by R. Ahlrichs and U. Schneider, Universität Karlsruhe, indicate that P12(0) can form an endohedral complex with [formula omitted]


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.