The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by performing scattering calculations to extract accurate integral cross sections (ICSs) and rate constants for comparison with most recent experimental quantities. We calculate non-adiabatic coupling terms among the lowest three singlet states of H system (1A, 2A, and 3A) using MRCI level of calculation and solve the adiabatic-diabatic transformation equation to formulate the diabatic Hamiltonian matrix of the same process [S. Mukherjee et al., J. Chem. Phys. 141, 204306 (2014)] for the entire region of nuclear configuration space. The nonadiabatic effects in the D + H reaction has been studied by implementing the coupled 3D time-dependent wave packet formalism in hyperspherical coordinates [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun. 184, 270 (2013)] with zero and non-zero total angular momentum (J) on such newly constructed accurate (ab initio) diabatic PESs of H. We have depicted the convergence profiles of reaction probabilities for the reactive non-charge transfer, non-reactive charge transfer, and reactive charge transfer processes for different collisional energies with respect to the helicity (K) and total angular momentum (J) quantum numbers. Finally, total and state-to-state ICSs are calculated as a function of collision energy for the initial rovibrational state (v = 0, j = 0) of the H molecule, and consequently, those quantities are compared with previous theoretical and experimental results.
Purpose
It has been found that critical success factors (CSFs) are responsible for successful implementation of total quality management (TQM) system. The purpose of this paper is to make a comparative analysis of the importance of 20 TQM CSFs to the strategic choices of the firms such as innovators, prospectors, and defenders.
Design/methodology/approach
From extant literature review on TQM, 20 CSFs have been carried out. The empirical data for this study was drawn from a survey of 111 firms in India. One-way ANOVA approach has been applied for analysis.
Findings
The findings of the research show that the CSFs hold importance for different firm’s strategy. From these 20 CSFs, some CSFs may be critically important for all three types of firm, while others have their significant roles for innovators, prospectors, and defenders individually which are better prepared for TQM implementation.
Practical implications
The results of this study present the importance of knowing the appropriate CSFs to a strategy of the firms. The emphasis on CSFs will help organizations in accepting and rejecting TQM practices when they try to implement TQM and it is equally important in a global context. Apparently, it is evident that if there is a mismatch of strategy and CSFs with TQM practices it may interrupt the smooth operations of the company.
Originality/value
This research can be useful for those firms who are in the starting phase of TQM implementation with consideration of CSFs. Moreover, this research also attempts to inspire managers to consider the appropriate CSFs for implementing TQM effectively in their firms.
First-principles quantum calculations for anharmonic vibrational spectroscopy of three protected dipeptides are carried out and compared with experimental data. Using hybrid HF/MP2 potentials, the Vibrational Self-Consistent Field with Second-Order Perturbation Correction (VSCF-PT2) algorithm is used to compute the spectra without any ad hoc scaling or fitting. All of the vibrational modes (135 for the largest system) are treated quantum mechanically and anharmonically using full pair-wise coupling potentials to represent the interaction between different modes. In the hybrid potential scheme the MP2 method is used for the harmonic part of the potential and a modified HF method is used for the anharmonic part. The overall agreement between computed spectra and experiment is very good and reveals different signatures for different conformers. This study shows that first-principles spectroscopic calculations of good accuracy are possible for dipeptides hence it opens possibilities for determination of dipeptide conformer structures by comparison of spectroscopic calculations with experiment.
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