LOW-LYING

作品数：91被引量：53H指数：4
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相关领域：理学更多>>
相关作者：田密孙雪萍白艳莹韩利红爱莎更多>>
相关机构：圭尔夫大学中国科学院华中科技大学长江大学更多>>
相关期刊：《Journal of Advanced Ceramics》《Journal of Northeast Agricultural University(English Edition)》《Journal of Resources and Ecology》《Chinese Journal of Chemical Physics》更多>>
相关基金：国家自然科学基金国家重点基础研究发展计划重庆市自然科学基金河南省自然科学基金更多>>
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Theoretical study of the low-lying electronic excited states for molecular aggregates被引量：2
《Science China Chemistry》2013年第9期1258-1262,共5页SHUAI ZhiGang LIU WenJian LIANG WanZhen SHI Qiang CHEN Hui 
the National Natural Science Foundation of China (21290190)
We present here a brief summary of a National Natural Science Foundation Major Project entitled "Theoretical study of the low-lying electronic excited state for molecular aggregates". The project focuses on theoretica...
关键词：linear scaling TDDFT relativistic TDDFT excited-state dynamics theory molecular aggregates opto-electronic properties for organic materials charge mobility and exciton diffusion 
Theoretical study on potential energy curves and spectroscopy properties of ground and low-lying excited electronic states of BrCl^+被引量：1
《Science China Chemistry》2008年第6期521-528,共8页WANG MingWei  WANG BingWu  CHEN ZhiDa 
the National Basic Research Program of China(Grant No.2006CB601102);the National Natural Science Foundations of China(Grant Nos.20490210 and 20503001)
The calculations on the potential energy curves and spectroscopic constants of the ground and low-lying excited states of BrCl^+, one of the important molecular ions in environment science, have been performed by usin...
关键词：BrCl+ ab INITIO MRCI(SD)+Q method SPIN-ORBIT coupling LOW-LYING excited state potential energy CURVES 
Potential energy surfaces for low-lying electronic states of SO_2被引量：1
《Science China Chemistry》2006年第4期289-295,共7页LI Anyang1, SUO Bing2, WEN Zhenyi2 & WANG Yubin2 1. Shanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemistry, Northwest University, Xi’an 710069, China 2. Institute of Modern Physics, Northwest University, Xi’an 710069, China 
This work was supported by the National Natural Science Foundation of China (Grant No.20473060).
The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory (MRPT2) with the basis set cc-pVTZ. The optimized geome...
关键词：CROSS of PES  MRPT2  SO2 (sulfur dioxide). 
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