Integrating the valence theory and the norm activation theory to understand consumers’ e-waste recycling intention

Electrical and electronic waste(e-waste)is a growing challenge,matching the widespread boom in the use of information and communication technology.Opposite to an alarming increasing amount of e-waste,a low rate of consumer engagement in ensuring the proper disposal of such materials intensifies the pressure on the exist‐ing e-waste crisis.To deal with this thorny problem,it is of great interest to grasp consumers’disposal and re‐cycling behavioral intentions.Therefore,this study attempts to understand complementary perspectives around consumers’e-waste recycling intention based on the integration of the valence theory and the norm activation theory.Four data mining models using classification and prediction-based algorithms,namely Chi squared automatic interaction detector(CHAID),Neural network,Discriminant analysis,and Quick,unbiased,efficient statistical tree(QUEST),were employed to analyze a set of the 398 data collected in Vietnam.The re‐sults revealed that the social support value is by far the most critical predictor,followed by the utilitarian value,task difficulty,and monetary risk.It is also noteworthy that the awareness of consequences,education background,the ascription of responsibility,and age were also ranked as critical affecting factors.The lowest influential predictors found in this study were income and gender.In addition,a comparison was made in terms of the classification performance of the four utilized data mining techniques.Based on several evalua‐tion measurements(confusion matrix,accuracy,precision,recall,specificity,F-measure,ROC curve,and AUC),the aggregated results suggested that CHAID and Neural network performed the best.The findings of this research are expected to assist policymakers and future researchers in updating all information surround‐ing consumer behavioral intention-related topics focusing on e-waste.Furthermore,the adoption of data min‐ing algorithms for prediction is another insight of this study,which may shed the light on data mining applica‐tions in such environmental studies in the future.

A New Group Theoretical Approach to the Nonorthogonal Problem in Valence Bond Theory

Introduction There has been a very significarnt resurgence of interest in ab initio valence bond calculations recently. This is because the VB calculation based on nonorthogonal basis can provide intuitive understanding about many very important phenomena in chemistry. However, practical calculation based on nonorthogonal basis is still a great challenge even to deal with a quite small system due to the well-known N! (or

Promoting sustainable consumption and circular economy:the intention of Vietnamese youth consumers to purchase products made from recycled plastics

Recycling is viewed as a key component in a circular economy and serves as an ideal solution for promoting sustainability.During the global plastic crisis,plastic recycling practices have been adopted worldwide,leading to the production of various products made from recycled plastics(PRP).Nevertheless,a gap persists between consumption and demand for such products,which is primarily attributed to a lack of comprehension from the consumer perspective.Given the pivotal role consumers play in the adoption of these products,this study explores consumers’intentions to purchase PRP.This is particularly significant in Vietnam,which is an emerging economy aspiring to achieve the objectives of a circular economy and sustainable development.Utilizing an integrated cognitive-emotional framework comprising the Valence Theory and the Norm Activation Model,data from 564 Vietnamese students were gathered and analyzed using structural equation modeling.The results show that awareness of consequences is a major driver of consumer purchase intentions,followed by perceived ease of application and monetary incentives.The results also indicate that health concerns have the strongest effect on purchase intention and in the negative side,meaning that the health-related risk is the primary concern for consumers during the decision-making process.This research holds substantial value for academics and managers,as it aids in the theoretical exploration and the formulation of strategies to improve consumer acceptance of PRP.

Theoretical Study on the Excited-state Intramolecular Hydrogen Abstraction Reactions of Butanal

The excited-state intramolecular hydrogen abstraction reactions of butanal have been investigated using the CAS-MP2/6-311＋G^＊//CASSCF/6-31G^＊ methods. Calculated results show that the hydrogen transfer induced fluorescence quenching of the n,π^＊-excited state of covalent butanal with three paths： （1） The first path corresponds to direct S0-react reconstitution, which involves the first S1 decay by partial hydrogen atom transfer. （2） The second stepwise mechanism can be viewed as a full hydrogen atom transfer followed by a partial hydrogen atom back transfer, electron transfer （near S1/S0 or S0-TS） and finally a proton transfer to S0-react. （3） On the triplet surface, the surface crossing to the singlet state would be clearly much efficient at the T1/S0 region due to the large SOC value of 8.3 cm^-1. The S0-react decay route from T1/S0 was studied with an intrinsic reaction coordinate （IRC） calculation at the CASSCF level, resulting in the S0-React minimum.

Delocalizedπ_(3)^(6) Bond in OX_(2) (X=Halogen) Molecules

OX_(2)(X=halogen)molecules was studied theoretically.Calculation results show that delocalizedπ_(3)^(6) bonds exist in their electronic structures and O atoms adopt the sp^(2) type of hybridization,which violates the prediction of the valence shell electron pair repulsion theory of sp^(3) type.Delocalization stabilization energy is proposed to measure the contribution of delocalizedπ_(3)^(6) bond to energy decrease and proves to bring extra-stability to the molecule.These phenomena can be summarized as a kind of coordinating effect.

Metastability of π-π stacking between the closed-shell ions of like charges

Planar cations or anions can form stacks in crystals or solutions,where the surrounding or environment plays a decisive role as demonstrated in previous studies.However,it remains unclear whether these counterintuitive interactions possess any inherent stability or are thoroughly repulsive if the constraint of environment is removed.In this work,we explored the inherent stability ofπ-πstacking between closed-shell ions of like charges with prototypes derived from experimental studies.The inherent metastability was identified by the characteristic local minima and the transition states preventing their dissociation and verified by ab initio molecular dynamics(AIMD)simulations.The nature of involved interactions was deciphered with the energy decomposition approach based on the block-localized wavefunction method(BLW-ED).Like the conventional neutralπ-πstacking interactions,electron correlation is the most attractive energy component.But it is overturned by the Coulombic repulsion between net charges for all modes of dimerization,resulting in the overall repulsive inter-cation or anion in-teractions.Contributions from van der Waals interactions were also observed in the reduced density gradient analysis.The origin of the metastability was elucidated by examining the contributions of individual physical factors to the well-depths.The inherent metastability originates from the electron correlation,which dramatically increases due to the enhanced overlap between ions from a transition state to its corresponding minimum.

Theory and algorithms for the excited states of large molecules and molecular aggregates

This project aims to attack the frontiers of electronic structure calculations on the excited states of large molecules and molecular aggregates by developing novel theoretical and computational methods. The methodology development is especially based on the time-dependent density functional theory (TDDFT) and valence bond (VB) theory, and is expected to be computationally effective and accurate as well. Research works on the following related subjects will be performed: (1) The analytical energy-derivative approaches for electronically excited state within TDDFT will be developed to reduce bypass the computational costs in the calculation of molecular excited-state properties. (2) The ab initio methods for electronically excited state based on VB theory and hybrid TDDFT-VB method will be developed to overcome the limitations of current TDDFT in simulating photophysics and photochemistry. (3) For larger aggregates, neither ab initio methods nor TDDFT is applicable. We intend to build the effective model Hamiltonian by developing novel theoretical and computational methods to calculate the involved microscopic physical parameters from the first-principles methods. The constructed effective Hamiltonian is then used to describe the excitonic states and excitonic dynamics of the natural or artificial photosynthesized systems, organic or inorganic photovoltaic cell. (4) The condensed phase environment is taken into account by combining the developed theories and algorithms based on TDDFT and VB with the polarizable continuum solvent models (PCM), molecular mechanism (MM), classical electrodynamics (ED) or molecular dynamics (MD) theory. (5) Highly efficient software packages will be designed and developed.

Paired-permanent approach for VB theory (Ⅱ)——An ab initio spin-free VB program

Paired-permanent approach for VB theory is extensively developed. Canonical expansion of a paired-permanent is deduced. Furthermore, it is shown that a paired-permanent may be expressed in terms of the products of sub-paired-permanents of any given order and their corresponding minors. An ab initio spin-free valence bond program, called Xiamen, is implemented by using paired-permanent approach. Test calculation shows that Xiamen package is more efficient than some other programs based on the traditional VB algorithm, and it provides a new practical tool for quantum chemistry.

Bond, vibration and microwave dielectric characteristics of Zn_(1- x)(Li_(0.5)Bi_(0.5))_(x)WO_(4) ceramics with low temperature sintering

The bond,vibration and microwave dielectric characteristics of Zn_(1- x)(Li_(0.5)Bi_(0.5))_(x)WO_(4)(x=0-0.12)ce-ramics were investigated by XRD refinement,Raman and FT-IR spectroscopy and complex bond valence theory.The results showed that proper substitution of(Li_(0.5)Bi_(0.5))2þcan improve the sintering charac-teristics and microwave dielectric properties of ZnWO_(4).The increase of Q×f value was mainly attributed to dense and uniform microstructure,and the subsequent decrease resulted from the deterioration of structural stability and relative density.According to the complex bond valence theory,the chemical bond characteristics of ZnWO_(4) and Bi_(2)WO_(6) played an important role in the dielectric properties of the samples.Additionally,the samples(x=0.02)sintered at 900℃ showed satisfactory properties:ε_(r)=15.332,Q×f=35,762 GHz,and t_(f)=-65 ppm/℃,making it a potential candidate material for LTCC applications.

Ab initio VB Studies of the Ground and Low-lying Excited States of BeH and BH

A scheme has been proposed to classify valence bond (VB) wave functions for the calculations of ground and excited states, according to the symmetry properties of one electron orbitals which are involved in the construction of VB wave functions. This scheme is illustrated by the examples of BeH and BH. Ab initio VB computations of these two test molecules in combination with the present classification scheme give reliable results. For example, calculation results show that the state C 2Σ +of BeH is stable, with the bonding energy 0 87 eV and bond length 0 238 nm, which are in good agreement with those obtained by Gerratt et al . The bonding features of ground and low lying excited states of BeH and BH are discussed.