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Valence bond methods

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  • (bq) part 2 book "introduction to computational chemistry" has contents: valence bond methods, relativistic methods, wave function analysis, molecular properties, illustrating the concepts, optimization techniques, statistical mechanics and transition state theory, simulation techniques, qualitative theories,...and other contents.

    pdf332p bautroibinhyen20 06-03-2017 26 3   Download

  • The W-E BDEs trend in tetrylene complexes W5- NHEMe is opposite to that of the W5-EP2 complexes which decrease from the lighter to the heavier homologues. The NHEMe ligands are strong -donors and weak π-acceptors. NOCV pairs were used in a description of the chemical bond between the W(CO)5 fragment and the ligands in the transition-metal complexes and the results indicated that the NOCV pairs lead to very valuable description of the bonding situation of the fragment-ligand bond in complexes.

    pdf8p giesumanh 04-11-2018 17 0   Download

  • This article introduces a procedure for modelling of large structures using a structural approach usually referred to as a bond-valence method. This empirical method minimalizes the computation costs and facilitates the contruction of complex 3D images of thermally dependent electron density even for very large periodic structures. This method also provides a convenient way to visualize the carrier density, defect locations, and valence dynamics under thermal fluctuation.

    pdf5p cathydoll4 21-02-2019 11 0   Download

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