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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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Low-lying electronic states of osmium monoxide OsO
《Chinese Physics B》2023年第11期24-32,共9页严汶 邹文利 
Project supported by the National Natural Science Foundation of China (Grant No. 22073072);the Double First-Class University Construction Project of Northwest University。
The ground state of osmium monoxide(OsO) has long been controversial. In this paper, the low-lying Λ–S and ? electronic states of OsO have been comprehensively studied by the high-precision multi-reference calculati...
关键词:transition dipole moment multi-reference second-order perturbation theory spin-orbit coupling exacttwo-component 
Machine learning potential aided structure search for low-lying candidates of Au clusters
《Chinese Physics B》2022年第7期613-619,共7页Tonghe Ying Jianbao Zhu Wenguang Zhu 
Computational support was provided by Supercomputing Center in USTC and National Supercomputing Center in Tianjin;the National Key Research and Development Program of China(Grant Nos.2017YFA0204904 and 2019YFA0210004)。
A machine learning(ML)potential for Au clusters is developed through training on a dataset including several different sized clusters.This ML potential accurately covers the whole configuration space of Au clusters in...
关键词:machine learning potential gold cluster first-principles calculation 
Robust two-gap strong coupling superconductivity associated with low-lying phonon modes in pressurized Nb5Ir3O superconductors
《Chinese Physics B》2019年第10期215-221,共7页Bosen Wang Yaoqing Zhang Shuxiang Xu Jin-Guang Cheng 
Project supported by the National Key Research and Development Program of China(Grant Nos.2018YFA0305700 and 2018YFA0305800);JSPS Kakenhi(Grant No.17H06153);the Strategic Priority Research Program and Key Research Program of Frontier Sciences of the Chinese Academy of Sciences(Grant Nos.XDB25000000 and QYZDB-SSW-SLH013);the National Natural Science Foundation of China(Grant No.11574377);Beijing Natural Science Foundation,China(Grant No.Z190008);IOP Hundred-Talent Program,China(Grant No.Y7K5031×61);the Youth Promotion Association,Chinese Academy of Sciences(Grant No.2018010)
We report robust superconducting state and gap symmetry of Nb5Ir3O via electrical transport and specific heat measurements. The analysis of specific heat manifests that Nb5Ir3O is a strongly coupled superconductor wi...
关键词:new SUPERCONDUCTOR high-pressure effect STRONGLY coupled SUPERCONDUCTOR 
Low-lying electronic states of aluminum monoiodide
《Chinese Physics B》2019年第4期150-156,共7页Xiang Yuan Shuang Yin Yi Lian Pei-Yuan Yan Hai-Feng Xu Bing Yan 
Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0403300);the National Natural Science Foundation of China(Grant Nos.11874179,11574114,and 11874177);the Natural Science Foundation of Jilin Province,China(Grant Nos.20180101289JC)
High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) ...
关键词:ALI molecule potential energy curves(PECs) core-valence correlation spin–orbit coupling MULTI-REFERENCE configuration interaction(MRCI) 
MRCI+Q study of the low-lying electronic states of CdF including spin-orbit coupling
《Chinese Physics B》2017年第2期152-160,共9页Shu-Tao Zhao Bing Yan Rui Li Shan Wu Qiu-Ling Wang 
Project supported by the National Natural Science Foundation of China(Grant Nos.11604052,11404180,and 11574114);the Natural Science Foundation of Heilongjiang Province,China(Grant No.A2015010);the Natural Science Foundation of Anhui Province,China(Grant No.1608085MA10);the International Science&Technology Cooperation Program of Anhui Province,China(Grant No.1403062027);the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province,China(Grant No.2015095);the Natural Science Foundation of Jilin Province,China(Grant No.20150101003JC)
Cd F molecule, which plays an important role in a great variety of research fields, has long been subject to numerous researchers. Due to the unstable nature and heavy atom Cd containing in the Cd F molecule, electron...
关键词:CdF spin–orbit coupling effect potential energy curves spectroscopic constant 
Low-lying electronic states of CuN calculated by MRCI method
《Chinese Physics B》2016年第10期109-113,共5页张树东 刘超 
The high accuracy ab initio calculation method of multi-reference configuration interaction(MRCI) is used to compute the low-lying eight electronic states of CuN.The potential energy curves(PECs) of the X;∑;,1;Π...
关键词:CUN electronic excited states MRCI calculation potential energy curves vibrational levels spectroscopic constants transition dipole moment 
Ab initio MRCI+Q study on potential energy curves and spectroscopic parameters of low-lying electronic states of CS^+被引量:2
《Chinese Physics B》2013年第12期208-215,共8页李瑞 魏长立 孙启响 孙二平 金明星 徐海峰 闫冰 
Project supported by the National Basic Research Program of China(973 Program)(Grant No.2013CB922200);the National Natural Science Foundation of China(Grant Nos.11034003,11074095,and 11274140);the Natural Science Foundation of Heilongjiang Province,China(Grant No.QC2011C092);the Scientific Research Fund of Heilongjiang Provincial Education Department,China(Grant No.12531751)
Carbon monosulfide molecular ion (CS+), which plays an important role in various research fields, has long been attracting much interest. Because of the unstable and transient nature of CS+, its electronic states ...
关键词:potential energy curves spin–orbit coupling carbon monosulfide molecular ion (CS+) ionization spectrum 
Further investigations of the low-lying electronic states of AsO^+ radical
《Chinese Physics B》2013年第10期226-233,共8页朱遵略 乔浩 郎建华 孙金锋 
Project supported by the National Natural Science Foundation of China(Grant Nos.11274097 and 61275132);the Natural Science Foundation of Henan Province,China(Grant No.2008A140008)
The high level quantum chemistry ab inito multi-reference configuration interaction (MRCI) method with large V5Z basis set is used to calculate the spectroscopic properties of the 15 A-S electronic states (X1∑+, ...
关键词:MRCI (+Q) spin-orbit coupling effect (SOC) potential energy curves (PECs) spectroscopic constants 
An ab initio investigation of the low-lying electronic states of BeH
《Chinese Physics B》2012年第8期160-164,共5页董嫣然 张树东 侯圣伟 程起元 
Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and doub...
关键词:multi-configuration reference single and double excited configuration interaction method BeH potential curves vibrational levels spectroscopic constants 
An ab initio investigation of the low-lying electronic states of BeH
《Chinese Physics B》2012年第8期156-160,共5页董嫣然 张树东 侯圣伟 程起元 
Potential energy curves (PECs) for the ground state (X2∑+) and the four excited electronic states (A2∏, B2∏, C2∑+, 4∏) of a Bell molecule are calculated using the multi-configuration reference single and ...
关键词:multi-configuration reference single and double excited configuration interaction method Bell potential curves vibrational levels spectroscopic constants 
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