Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H_(2)O

Full-dimensional adiabatic potential energy surfaces of the electronic ground state X and nine excited states A,I,B,C,D,D',D'',E' and F of H_(2)O molecule are developed at the level of internally contracted multireference configuration interaction with the Davidson correction.The potential energy surfaces are fitted by using Gaussian process regression combining permutation invariant polynomials.With a large selected active space and extra diffuse basis set to describe these Rydberg states,the calculated vertical excited energies and equilibrium geometries are in good agreement with the previous theoretical and experimental values.Compared with the well-investigated photodissociation of the first three low-lying states,both theoretical and experimental studies on higher states are still limited.In this work,we focus on all the three channels of the highly excited state,which are directly involved in the vacuum ultraviolet photodissociation of water.In particular,some conical intersections of D-E',E'-F,A-I and I-C states are clearly illustrated for the first time based on the newly developed potential energy surfaces(PESs).The nonadiabatic dissociation pathways for these excited states are discussed in detail,which may shed light on the photodissociation mechanisms for these highly excited states.

Mechanical Behavior of Bamboo,and Its Biomimetic Composites and Structural Members:A Systematic Review

Bamboo is a typical biological material widely growing in nature with excellent physical and mechanical properties.It is lightweight with high strength and toughness.The naturally optimized bamboo structure,which has inspired global material scientists and engineers for decades,is significantly important for the bionic design of novel structural materials with ultra-light,ultra-strong,or ultra-tough and comprehensive properties.Typical literature on innovative composite materials and structural members inspired by bamboo are reviewed in this paper,and the research progress and prospects in this field are expounded in three parts.First,the structural characteristics of the bamboo wall layer along the thickness and height directions are described in terms of chemical composition,gradient structure,pore structure,and hollow structure with variable cross-section.Second,this paper summarizes the research progress on new composite materials and structural components by applying bamboo’s structural features from the perspective of sustainability,designability,and customization.Finally,given the limitations of current research,the biomimetic scientific research on bamboo’s structural characteristics is prospected from the interpretation of bamboo structure,new bamboo-like materials,and structural design optimization perspectives,providing a reference for future research on biomimetic aspects of biomass.

Effects of Hydrothermal Environment on the Deformation of the Thin Bamboo Bundle Veneer Laminated Composites

To overcome warping in thin bamboo bundle veneer laminated composites(TBLC),their hydrothermal deformation characteristics were systematically investigated in this study.It was found that TBLCs accelerated the release of internal stress in the thickness direction in a hydrothermal environment,which increased their warpage.TBLCs showed increased warpage in the width and diagonal directions upon increasing the temperature.The warpage of Type E increased by 155.88%and 66.67%in the width and diagonal directions,respectively,when the temperature increased from 25
C to 100
C.The symmetrical TBLC with cross-lay-up and odd layers displayed better hydrothermal stability.We revealed that the deformation of the TBLCs could be regulated under the synergistic effect of water and temperature.These results provide a scientific basis for improving the uniformity of bamboo bundle composite materials and for developing thin bamboo bundle fiber composite materials with designable structures and controllable performance.

Full-Dimensional Potential Energy Surfaces of Ground(X^(2)A′)and Excited(A^(2)A″)Electronic States of HCO and Absorption Spectrum

In this work,high-fidelity full-dimensional potential energy surfaces(PESs)of the ground(X^(2)A′)and first doublet excited(A^(2)A″)electronic states of HCO were constructed using neural network method.In total,4624 high-level ab initio points have been used which were calculated at Davidson corrected internally contracted MRCI-F12 level of theory with a quite large basis set(ACV5Z)without any scaling scheme.Compared with the results obtained from the scaled PESs of Ndenguéet al.,the absorption spectrum based on our PESs has slightly larger intensity,and the peak positions are shifted to smaller energy for dozens of wavenumbers.It is indicated that the scaling of potential energy may make some unpredictable difference on the dynamical results.However,the resonance energies based on those scaled PESs are slightly closer to the current available experimental values than ours.Nevertheless,the unscaled high-level PESs developed in this work might provide a platform for further experimental and theoretical photodissociation and collisional dynamic studies for HCO system.