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We sketch the basic principles of natural bond orbital (NBO) theory, including critical discussion of its relationship to alternative bonding concepts and selected illustrations of its application to a broad spectrum of chemical bonding motifs. Particular emphasis is placed on the close NBO connections to prequantal bonding, and electromerism concepts, as(More)
We address the issue first raised by Maseras and Morokuma with regard to the questionable treatment of empty p-orbitals in the algorithm for natural atomic/bond orbitals (NAOs, NBOs) and associated natural population analysis. We quantify this issue in terms of the numerical error (root-mean-square density deviation) resulting from the two alternative(More)
We describe quantitative numerical applications of the natural Ž. resonance theory NRT to a variety of chemical bonding types, in order to demonstrate the generality and practicality of the method for a wide range of. chemical systems. Illustrative applications are presented for 1 benzene and. . polycyclic aromatics; 2 CO , formate, and related acyclic(More)
We use comparative natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) methods to analyze the proximal bay-type H···H interactions in cis-2-butene and related species, which lead to controversial interpretation as attractive "HH bonding" in the QTAIM framework. We address the challenging questions concerning well established(More)
We address the broader conceptual and pedagogical implications of recent recommendations of the International Union of Pure and Applied Chemistry (IUPAC) concerning the re-definition of hydrogen bonding, drawing upon the recommended IUPAC statistical methodology of mutually correlated experimental and theoretical descriptors to operationally address the(More)
In this paper we present our approach to support business processes integration and execution using telco services. We adopt Web mashup techniques to systematically develop collaborative Web applications and utilize telco services as a well-known and ubiquitous medium for data transfer and exchange. We define a telco mashup reference architecture and derive(More)
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel "link-free" interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range of(More)
Resonance weights derived from the Natural Resonance Theory Ž. NRT , introduced in the preceding paper are used to calculate ''natural bond order,'' ''natural atomic valency,'' and other atomic and bond indices reflecting the resonance composition of the wave function. These indices are found to give Ž significantly better agreement with observed properties(More)
In this paper we present our approach to integrate telco services into enterprise mashup applications. We show how cross-network integration and multiuser oriented mashup concept support execution and orchestration of business processes. We identify the main classes of telco services and provide a reference architecture for telco-enabled mashup(More)