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  • 1
    Electronic Resource
    Electronic Resource
    Topological structures of tetrahedral (Td and T) fullerenes with hexagonal and triangular faces and their vibration and NMR spectra (1999)
    Springer
    Theoretical chemistry accounts 102 (1999), S. 72-77 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Fullerenes ; Tetrahedral symmetry ; IR active ; Raman active ; NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. On analyzing the topological structures of the three types of tetrahedral fullerenes (which consist only of triangles and hexagons), (1) C n (T d ,n=12h 2; h=1,2,…), (2) C n (T d ,n=4h 2;h=1,2,…), and (3) C n (T,n=4(h 2+hk+k 2);h〉k,h,k=1,2,…), we have obtained theoretically the Infrared and Raman active modes by means of the derived formulas for the decomposition of their nuclear motions into irreducible representations, and the 13C NMR spectra with natural abundance for 13C by using the distribution functions for all of the tetrahedral (T d and T) fullerenes, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050474
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  • 2
    Electronic Resource
    Electronic Resource
    NMR spectra of icosahedral (Ih and I) fullerenes (1999)
    Springer
    Journal of mathematical chemistry 25 (1999), S. 1-6 
    Details
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract By analyzing the topological structures of the three types of icosahedral fullerenes: (1) $${\text{C}}_n \left( {{\text{I}}_{\text{h}} ,\;n = 60h^2 ,\;h = 1,2,...} \right)$$ , (2) $${\text{C}}_n \left( {{\text{I}}_{\text{h}} ,\;n = 20h^2 ,\;h = 1,2,...} \right)$$ and (3) $${\text{C}}_n \left( {{\text{I}},\;n = 20\left( {h^2 + hk + k^2 } \right),\;h 〉 k,\;h,k = 1,2,...} \right)$$ , we have obtained theoretically the 13C NMR spectra with natural abundance for 13C of all the icosahedral (Ih and I) fullerenes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1019103626595
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical studies on the structures and electronic spectra of C70CH2 (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 61 (1997), S. 815-822 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Intermediate neglect of differential overlap (INDO) calculations were used to study the structure of C70CH2. It was found that the CH2 group is mainly added to the CI(SINGLE BOND)CII (CI represents the first kind of carbon atom and so on) or the CIII(SINGLE BOND)CIII bond in C70 and a cyclopropane feature with Cs symmetry is formed in the structure, which is in agreement with Smith et al.'s experiment. The electronic spectra of eight isomers of C70CH2 were calculated based on the optimized geometries. It was shown that the UV/vis spectra of C70CH2 and C70 resemble each other in many ways with the exception of the absorptions beyond 500 nm. The red-shift of the absorptions and NMR spectra of C70CH2 are discussed. © 1997 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    On the unitarily invariant decomposition of Hermitian operators (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1045-1054 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The unitarily invariant decomposition of Hermitian operators for a boson system is performed by means of the symmetry of group SO(2, 1) and the decomposition is also closely related with Lie algebra.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250609
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  • 5
    Electronic Resource
    Electronic Resource
    The rotation-vibration coupling equations for polyatomic molecules in internal coordinates (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 713-723 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An exact vibration-rotation kinetic energy operator for polyatomic molecules has been obtained on the basis of Sutcliffe's method, in terms of curvilinear internal coordinates and rotational angular moment operators. This operator is derived from the kinetic energy operator in Cartesian coordinates by the successive transformations using the chain rule. This kinetic energy operator can be used not only for the system of any triatomic and tetraatomic molecules and common polyatomic molecules in chemistry, but also for the investigation of the collision problems between two molecules after some modifications. Finally, using this Hamiltonian, the rotation-vibration coupling equations of polyatomic molecules have been derived and discussed. © 1992 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430509
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  • 6
    Electronic Resource
    Electronic Resource
    Approach to N representability (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 399-404 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper, some operator endomorphisms which give rise to conditions for N representability of pth order density matrices are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230208
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  • 7
    Electronic Resource
    Electronic Resource
    Lie algebra and unitarily invariant decomposition of Hermitian operators (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 653-666 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The unitarily invariant decomposition of Hermitian operators is performed by means of Lie algebra.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250404
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  • 8
    Electronic Resource
    Electronic Resource
    A graphical evaluation of characteristic polynomials of huckel trees (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 229-240 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Characteristic polynomials of acyclic carbon chains (Huckel trees) are treated in a systematic way. Formulas of coefficients (ak) of the polynomial are obtained in terms of connectivities that were introduced for dealing with moments in a previous paper. Based on the meaning of ak, a graph-theoretical analysis is given such that ak can be expressed as a linear combination of binomial factors specified by a set of graphs containing ½k edges. The numerical relationship is disclosed between each binomial factor and its specified graph. This stimulates the proposal of a novel approach for evaluating ak by simply collecting the graph set of defnite edges. The approach is equally applicable for the evaluation of matching polynomials of cyclic systems and extendable to the investigation of general trees.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290213
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  • 9
    Electronic Resource
    Electronic Resource
    A structural rule of polyhedral boranes and heteroboranes (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 579-587 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper we propose a topological rule to account for both the simple and conjuctopolyhedral boranes and heteroboranes. The calculated results are in good agreement with the real molecular formulas. Furthermore, we have also made some quantum chemistry calculations to verify and discuss the rule.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290402
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  • 10
    Electronic Resource
    Electronic Resource
    Structure and stability of B+13 clusters (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 203-214 
    Details
    ISSN: 0192-8651
    Keywords: structure ; stability ; B+13 clusters ; B3LYP/6-31G* density functional theory ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The structures and energies of B+13, observed experimentally to be an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYP/6-31G* density functional theory. The most thermodynamically stable B+12 and B+13 clusters are confirmed to have planar or quasiplanar rather than globular structures. However, the computed dissociation energies of the 3-dimensional B+13 clusters are much closer to the experimental values than those of the planar or quasiplanar structures. Hence, planar and 3-dimensional B+13 may both exist.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 203-214, 1998
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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