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浏览/检索结果: 共11条，第1-10条 帮助 限定条件 发表日期：2001    专题：山东大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Theoretical approaches of the isomerization mechanism of GaSO isomers in doublet states at density functional theory levels 期刊论文 Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature, 2001, 期号: 2, 页码: 103-115 作者:  Yuxiang Bu 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 GaSO  state-state correlation  harmonic vibrational frequency  density functional theory calculations  isomerization   Study on the structure and property for the NO_2 + NO_2~- electron transfer system 期刊论文 Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems, 2001, 期号: 1, 页码: 179-186 作者:  Zhengyu Zhou;  Hongwei Gao;  Ruozhao Liu;  Benni Du 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 electron transfer reaction  density functional theory  activation energy  transition state   Novel bonding character of the cyclic AlS2 and GaS2 systems 期刊论文 CHINESE JOURNAL OF CHEMISTRY, 2001, 卷号: 19, 期号: 7, 页码: 637-640 作者:  Song, XY;  Nie, Y;  Bu, YX 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 bonding analysis  supersulfides  density functional theory calculations  ab initio calculations   Study on the structure and property for the NO2+NO2- electron transfer system 期刊论文 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 卷号: 545, 页码: 179-186 作者:  Zhou, ZY;  Gao, HW;  Liu, RZ;  Du, BN 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 electron transfer reaction  density functional theory  activation  energy  transition state   Studies on the bond-breaking reaction of the CH3-X bond for DFT calculations in electron transfer 期刊论文 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 卷号: 542, 页码: 79-87 作者:  Zhou, ZY;  Xing, YM;  Gao, HW 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 electron transfer  bond-breaking reaction  density functional theory  CH3X   The structural character of AlS_2 species in quartet state: prediction at density functional theory and the correlated-wave function levels 期刊论文 Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature, 2001, 卷号: 271, 期号: 3, 页码: 229-238 作者:  Yuxiang Bu;  Chenkui Xiahou;  Xinyu Song 收藏  |  浏览/下载：3/0  |  提交时间：2020/01/14 state-state separation  dissociation energy  harmonic vibrational frequency  density functional theory calculation  electron correlation level calculations  AlS_2 in quartet state   Theoretical study on the weak - interaction of furan - Na charge transfer complex with density functional theory 期刊论文 Chinese Journal of Chemical Physics, 2001, 卷号: 14, 期号: 1, 页码: 81-82 作者:  Zhang C.;  Bu Y. 收藏  |  浏览/下载：2/0  |  提交时间：2020/01/14 Ab initio  B3LYP/6 - 311 + G *  Binding energy  Intermolecular weak interaction  Na - furan charge transfer complex   DFT calculations for electron transfer bond-breaking reaction of CH3-X 期刊论文 CHINESE CHEMICAL LETTERS, 2001, 卷号: 12, 期号: 4, 页码: 347-350 作者:  Xing, YM;  Zhou, ZY;  Du, BN 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 electron transfer  bond-breaking reaction  density functional theory  (DFT)  CH3X   HF+H reaction mechanism: Density functional theory calculation">Analysis of vibration mode for H-2+F -> HF+H reaction mechanism: Density functional theory calculation 期刊论文 CHINESE CHEMICAL LETTERS, 2001, 卷号: 12, 期号: 8, 页码: 723-726 作者:  Du, BN;  Gao, HW;  Zhou, ZY;  Zhang, WC 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 Density function theory  Vibrational frequency  Vibratonal mode   Theoretical approaches of the isomerization mechanism of GaSO isomers in doublet states at density functional theory levels 期刊论文 CHEMICAL PHYSICS, 2001, 卷号: 273, 期号: 2-3, 页码: 103-115 作者:  Bu, YX 收藏  |  浏览/下载：1/0  |  提交时间：2020/01/14 GaSO  state-state correlation  harmonic vibrational frequency  density  functional theory calculations isomerization