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

Why the abnormal phenomena of D-band center theory exist?A new BASED theory for surface catalysis and chemistry

Since the D-band center theory was proposed,it has been widely used in the fields of surface chemistry by almost all researchers,due to its easy understanding,convenient operation and relative accuracy.However,with the continuous development of material systems and modification strategies,researchers have gradually found that D-band center theory is usually effective for large metal particle systems,but for small metal particle systems or semiconductors,such as single atom systems,the opposite conclusion to the D-band center theory is often obtained.To solve the issue above,here we propose a bonding and anti-bonding orbitals stable electron intensity difference(BASED)theory for surface chemistry.The newly-proposed BASED theory can not only successfully explain the abnormal phenomena of D-band center theory,but also exhibits a higher accuracy for prediction of adsorption energy and bond length of intermediates on active sites.Importantly,a new phenomenon of the spin transition state in the adsorption process is observed based on the BASED theory,where the active center atom usually yields an unstable high spin transition state to enhance its adsorption capability in the adsorption process of intermediates when their distance is about 2.5Å.In short,the BASED theory can be considered as a general principle to understand catalytic mechanism of intermediates on surfaces.

Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies

The formation and breaking of Ni-L （L=N-heterocyclic carbene, tertiary phosphine etc.） bond is involved in many Ni-catalyzed/mediated reactions. The accurate prediction of Ni-L bond dissociation enthalpies （BDEs） is potentially important to understand these Ni-complex involving reactions. We assess the accuracy of diffierent DFT functionals （such as B3LYP, M06, MPWB1K, etc.） and diffierent basis sets, including both effective core potentials for Ni and the all electron basis sets for all other atoms in predicting the Ni-L BDE values reported recently by Nolan et al. [J. Am. Chem. Soc. 125, 10490 （2003） and Organometallics 27, 3181 （2008）]. It is found that the MPWB1K/LanL2DZ：6-31＋G（d,p）//MPWB1K/LanL2DZ：6-31G（d） method gives the best correlations with the experimental results. Meanwhile, the solvent effect calculations （with CPCM, PCM, and SMD models） indicate that both CPCM and PCM perform well.

A STUDY OF TEMPERATURE-DEPENDENT VALENCE BOND STRUCTURE OF TITANIUM

On the basis of energy and shape method for the determination of the valence bond （ VB ） structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole temperature range of 0-1943K. The outer shell electronic distribution of Ti is ec^29907. （sc^0.4980 ＋ dc^2.4927） ef^1.0098 in crystal. The temperature dependences of the VB structures of hcp and bcc phases are the same. The VB structures of hcp and bcc phases monotonically increase or decrease with the increase in temperature, but show discontinuous changes at the phase-transformation temperature 1155K.

Coherence of the Even-Odd Rule with an Effective-Valence Isoelectronicity Rule for Chemical Structural Formulas: Application to Known and Unknown Single-Covalent-Bonded Compounds

Ions or molecules are said to be isoelectronic if they are composed of different elements but have the same number of electrons, the same number of covalent bonds and the same structure. This criterion is unfortunately not sufficient to ensure that a chemical structure is a valid chemical compound. In a previous article, a procedure has been described to draw 2D valid structural formulas: the even-odd rule. This rule has been applied first to single-bonded molecules then to single-charged single-bonded ions. It covers hypovalent, hypervalent or classic Lewis’ octet compounds. The funding principle of the even-odd rule is that each atom of the compound possesses an outer-shell filled only with pairs of electrons. The application of this rule guarantees validity of any single-covalent-bond chemical structure. In the present paper, this even-odd rule and its electron-pair criterion are checked for coherence with an effective-valence isoelectronic rule using numerous known compounds having single-covalent-bond connections. The test addresses Lewis’ octet ions or molecules as well as hypovalent and hypervalent compounds. The article concludes that the even-odd rule and the effective-valence isoelectronicity rule are coherent for known single-covalent-bond chemical compounds.

Valence bond structure of Ta-W alloys

The valence bond structure of substitutional BCC based Ta-W alloys is studied using characteristic crystal （CC） theory. This theory is based on cluster statistics of random alloys. By studying the correlativity between energy and volume of the CC in Ta- W alloys, the valence bond structure of CC is determined by the energy and shape method. Then, following additive law of CC, the valence bond structure of Ta-W alloys is calculated. It is found that the outer shell valence electronic distribution of Ta-W Mloys shows a continuous change in the whole composition range. The covalent electrons ec （dc, sc, and pc） increase, whereas near free electrons ef decrease with increasing W concentration. The bond length and single-bond radius decrease, whereas bond energy and bond valence increase with increasing W concentration. The mechanism of solid solution strengthening of Ta-W alloys is analyzed based on their valence bond structure.

The Influence of Bond Valence on Bond Covalency in RMn_2O_5 (R=La, Pr, Nd, Sin, Eu)

The relationship between bond valence and bond covalency in RMn2O5 (R = La, Pr, Nd.Sm, Eu) has been investigated by a semiempirical method. This method is the generalization of thedielectric description theory of Phillips. Van Vechten, Levine and Tanaka scheme. The resultsindicate that larger valences usually result in higher bond covalencies, in good agreement with thepoint that the excess charge in the bonding region is the origin of formation of bond covalency.Other factors, such as oxidation state of elements, only make a small contribution to bondcovalency.

New observations on hydrogen bonding in ice by density functional theory simulations

In this paper, we report on a series of computational simulations on hydrogen bonding in two ice phases （Ih and Ic） using CASTEP with PW91 and RPBE exchange-correlation based on ab initio density functional theory. The strength of the H-bond is correlated with intramolecular O-H stretching, and the energy splitting exists for both the H-bond and covalent O-H stretching. By analyzing the dispersion relationship of to（q）, we observe the separation of the longitudinal optic （LO） mode from transverse optic （TO） mode at the gamma point, seemingly interpreting the controversial two H-bond peaks in the vibrational spectrum of ice recorded by inelastic incoherent neutron scattering experiments. The test of ambient environment on phonon density of sates （PDOS） shows that the relaxed tetrahedral structure is the most stable structural configuration for water clusters.

Theoretical Study of the N-NO_2 Bond Dissociation Energies for Energetic Materials with Density Functional Theory

The N-NO2 bond dissociation energies （BDEs） for 7 energetic materials were computed by means of accurate density functional theory （B3LYP, B3PW91 and B3P86） with 6-31G＊＊ and 6-311G＊＊ basis sets. By comparing the computed energies and experimental results, we find that the B3P86/6-311G＊＊ method can give good results of BDE, which has the mean absolute deviation of 1.30kcal/mol. In addition, substituent effects were also taken into account. It is noted that the Hammett constants of substituent groups are related to the BDEs of the N-NO2 bond and the bond dissociation energies of the energetic materials studied decrease when increasing the number of NO2 group.

Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method

Bond valence method illustrates the relation between valence and length of a particular bond type. This theory has been used to predict structure information, but the effect is very limited. In this paper, two indexes, i.e., global instability index（GII） and bond strain index（BSI）, are adopted as a judgment of a search-match program for prediction. The results show that with GII and BSI combined as judgment, the predicted atom positions are very close to real ones. The mechanism and validity of this searching program are also discussed. The GII ＆ BSI distribution contour map reveals that the predicted function is a reflection of exponential feature of bond valence formula. This combined searching method may be integrated with other structure-determination method, and may be helpful in refining and testifying light atom positions.

Bond Valence Sum Analysis of Tl(Ⅰ) and Tl(Ⅲ) Complexes with O and N Donors

The influence of the lone pair of electrons in thallium complexes is analyzed using the bond valence sum method.Bond length data for metal-organic Tl complexes were obtained from the Cambridge Structural Database（CSD）,and problems with searching the CSD file for Tl complexes are discussed.The recommended R0 values for Tl（Ⅰ）-O of 2.162 ,Tl（Ⅲ）-O of 2.016 ,Tl（Ⅰ）-N of 2.286 ？,and for Tl（Ⅲ）-N of 2.014 used with b = 0.37 were derived from analyses of homoleptic Tl-O,Tl-N,and heteroleptic Tl-O and-N metal organic complexes.These R0 values can be used to assign correctly the oxidation state of Tl in complexes containing any combination of Tl-O or Tl-N bonds.Examples of questionable oxidation states for Tl complexes are given.The R0 value for Tl（Ⅲ）-Cl of 2.300 was also determined.

Bond-Valence Sum and Distortion of Coordination Polyhedra

By using the Lagrange's intermediate value theorem,it is derived mathematically that the structur-al distortion of a coordination polyhedron may lead to an increase in bond-valence sum of the cen-tral atom of ion .The applicabilities of the bond-valence model are discussed in the following two cases:the modeling of crystal structure ,and the indication of distortion degree of a coordination polyhedron.Also it is shown that a distorted polyhedron should be in favor of a longer average bond length or a smaller coordination number.

Theoretical Investigation of the Bonding Properties of Bis（glycinato） d8metal（II） Dihydrate Complexes Using Density Functional Theory

Density functional theory （DFT） approach has been applied for the analysis of the bond between the [（H20）2] and the [M（gly）2] fragments in a series of trans and cis [M（gly）2[（H20）2] complexes. For comparative purpose, both relativistic and non-relativistic calculations have been performed. The nature of the interaction between the [（H20）2] and [M（gly）2] fragments was investigated using energy decomposition analysis, Hirshfeld atomic charge variation, molecular orbital considerations and bond order decomposition analysis, respectively. Results reveal that the [（H20）：]-[M（gly）2] interaction lies from the hydrogen bridge interaction between these fragments. The strength of the bonding increases in the order Ni2＋ 〉 Pd2＋ 〉 Pt2＋ while the relativistic correction tends to strengthen the [（H2O）2---[M（gly）2] bond in the order Ni 〈 Pd 〈 Pt.

A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg2 Based on the Coupled-Cluster Theory with Spin-Orbit Coupling

Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp （n=Q, 5）, combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupled- cluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.

Density Functional Theory Study of Marine Polybrominated Diphenyl Ethers in Anaerobic Degradation

Polybrominated diphenyl ethers(PBDEs)are a kind of serious pollutants in the ocean.Biodegradation is considered as an economical and safe way for PBDEs removal and reductive debromination dominates the initial pathway of anaerobic degradation.On the basis of experimental study,Octa-BDE 197,Hepta-BDE 183,Hexa-BDE 153,Penta-BDE 99 and Tetra-BDE 47 were selected as the initial degradation objects,and their debromination degradation were studied using density functional theory.The structures were optimized by Gaussian 09 program.Furthermore,the molecular orbitals and charge distribution were analyzed.All C-Br bond dissociation energies at different positions including ortho,meta and para bromine atoms were calculated and the sequence of debromination was obtained.There is a close relationship between molecular structure,charge,molecular orbital and C-Br bond.All PBDEs exhibited similar debromination pathways with preferential removal of meta and para bromines.

有序还是无序:陈列秩序与产品属性的匹配效应

本研究探讨了产品属性和陈列秩序之间的匹配效应及其对消费者产品偏好的影响。基于联想学习理论,通过4个系列研究,发现产品属性和陈列秩序之间存在匹配关系,即产品的自然属性与无序陈列的关系更紧密,而产品的人工属性与有序陈列的关系更紧密。基于此,提出了“自然=无序”与“人工=有序”的消费者朴素信念。这两种朴素信念进一步影响了消费者的产品偏好,即当产品呈现自然属性(vs.人工属性)时,消费者对无序陈列(vs.有序陈列)下的产品产生更高的偏好,反之亦然。同时,流畅性感知在其中起中介作用。进一步研究发现效价(积极vs.消极)线索会在其中起到调节作用,即效价线索的出现显著提高了消费者对“自然-有序”和“人工-无序”的产品偏好及流畅性感知。这些结果说明了产品属性与陈列秩序之间存在密切联系,研究结论可为商家在商品陈列和广告营销的策略制定提供重要的实践启示。

不同V型辅助配体构筑的两个镉配位聚合物的合成、结构和荧光性质

在溶剂热条件下,合成了2个基于V型辅助配体(bipmo、bppmo)的镉配位聚合物{[Cd(bipmo)(NDC)]·1.75H_(2)O}_n (1)和{[Cd(bppmo)(NDC)(H_(2)O)]·H_(2)O}_(n) (2),其中H_(2)NDC=2,6-萘二羧酸,bipmo=双(4-(1H-咪唑-1-基)苯基)甲酮,bppmo=双(4-(吡啶-4-基)苯基)甲酮。利用单晶X射线衍射、键价和分析、红外光谱和元素分析对其结构进行了表征。研究发现,配合物1具有二重互穿的{6~3}拓扑结构。配合物2同样是3-连接的{6~3}拓扑,却存在三重穿插结构。分析表明,V型配体对最终结构的形成有很大影响。此外,对配合物1和2的发光性质也进行了详细研究。

价键原子指数用于酱香型习酒香气成分保留性质研究

酱香型习酒是一种风味极其独特的酱香型白酒,具有风味醇厚、幽雅细腻和回味悠长的香气,香气成分繁多而复杂.为探究酱香型白酒的主要挥发性物质的组成及香气风味成分的差异,研究建构酱香型习酒香气成分保留指数的定量结构-保留相关性模型,根据酱香型习酒香气成分分子中原子的空间与电性结构,基于拓扑理论,提出了一种新的结构参数-价键原子指数~mA.另计算了酱香型习酒香气成分的电拓扑状态指数(Em),优化筛选了指数中的~0A、E_(1)、E_(2)、E_(14),将4种结构参数作为神经网络三层结构的输入节点数,色谱保留指数作为三层结构的输出节点数,网络结构采用4-12-1方式.建立的预测香气成分保留指数模型的相关系数达到0.9965,计算得到的酱香型习酒香气成分保留指数RI预测值的平均相对误差为1.41%.结果表明,酱香型习酒挥发性香气成分的保留指数,与价键原子指数和电拓扑状态指数之间具有很好的非线性关系,非氢原子结构及—CH_(3)、>CH_(2)、—O—等基团,是影响酱香型习酒香气成分保留指数的主要因素.