首页 | 本学科首页   官方微博 | 高级检索  
文章检索
  按 检索   检索词:      
出版年份:   被引次数:   他引次数: 提示:输入*表示无穷大
  收费全文   4篇
  免费   11篇
  国内免费   6篇
化学   1篇
物理学   20篇
  2014年   1篇
  2013年   1篇
  2012年   3篇
  2008年   2篇
  2007年   2篇
  2006年   5篇
  2005年   2篇
  2004年   2篇
  1999年   3篇
排序方式: 共有21条查询结果,搜索用时 15 毫秒
1.
摘要 利用Gaussian03程序计算出C-H键的键能是1.88eV,键长是0.113nm。已知H-H键能是4.748eV,键长是0.074nm。显然, H-H键能大于C-H键的键能,所以在常温常压下碳纳米管储氢时,以物理吸附H2分子为主,化学形式的C-H键吸附为辅。另外,利用LJ势能函数,计算了H2分子在碳纳米管中C原子所成的六边形中心正上方、C原子正上方以及相邻两C原子中间正上方时H2分子与碳纳米管之间的势能。得到无论管内、管外或者两端,都是H2分子在C原子所成的六边形中心正上方时能量最低。且在管内时H2分子距离管壁的距离是0.320nm,在管外时距离管壁的距离是0.309nm;在两端的管内时距离管壁的距离是0.324nm,在两端的管外时距离管壁的距离是0.313nm。  相似文献   
2.
阎世英  朱正和 《中国物理》2004,13(12):2053-2057
Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.  相似文献   
3.
Density functional Theory (DFT) (B3p86) of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^+g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^+g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.  相似文献   
4.
采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4;光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1);离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1);并得到了 Murrel-Sorbie 函数.  相似文献   
5.
对相同稀有气体原子间电荷密度的重叠积分进行了计算。计算结果表明该重叠积分可以用来表示稀有气体原子间的排斥势。这为进一步更准确地探索原子间排斥势提供了一种开拓性的方法。  相似文献   
6.
原子与分子间相互作用势能可一部分,一部分可表达为近程排斥势,另一部分则表达为远程吸引对这两种势能的表达方式和计算方法已有很多,此文主要对原子间远程吸引势采用pade近似处理法,从动态极化率来计算范德瓦尔斯系数,并进而计算吸引势,为惰性气体原子间远程势提供一个有效的计算方法。  相似文献   
7.
8.
阎世英 《物理学报》2006,55(7):3408-3412
采用密度泛函理论(DFT)的B3P86方法和相对论有效原子实势理论模型(RECP),对BH2,BH2+和BH2-分子进行了优化,得到这些分子基态的电子状态分别是2A′,3A′,3A″. 计算也得到了BH2的分子结构和势能函数,它的离解能是7.752eV,BH2分子具有C2V关键词: 2')" href="#">BH2 分子结构 势能函数  相似文献   
9.
B2H6分子的几何构型   总被引:4,自引:0,他引:4       下载免费PDF全文
阎世英  马美仲  朱正和 《物理学报》2005,54(7):3106-3110
采用Gaussian 98程序中B3P86,BP86,B3LYP,BLYP,UHF,HF及LSDA等方法,对B2H6分子可能的D3d,D3h,D2d和D2h平面型状态及立体型状态 的几何构型五种情况的1重态及3重态进行了优化,得到该分子基态为1重态,它的电子状态 是lg,B2H6的几何构型仍然是传统的对 称性为乙烯式的D2h结构 ,其构型如图9所示,其能量最低,是-53.5865H.a.u..两个硼原子与四个H原子所在平面 垂直于两个硼原子及另外二个H原子所在平面,二个硼原子之间的距离是R12=0 .17542nm,B原子及H原子之间的距离是R17=0.13149nm,R13=0. 1188 4nm,它们之间的夹角分别是,∠314=∠526=121.93°,∠817=∠827=96.3°,B2H6中硼原子采用不等性的sp3轨道和另一硼原子的不等性的sp< sup>3轨道 及氢原子的1s轨道 交互重叠生成桥式三中心双电子键.三中心双电子键比双中心双电子键更为稳定,计算结果 也证实了这一点. 关键词: 2H6')" href="#">B2H6 密度泛函 几何构型 优化  相似文献   
10.
阎世英  朱正和 《中国物理 B》2008,17(12):4498-4503
The density functional theory (DFT) method (b3p86) of Gaussian 03 is used to optimize the structure of the Ni2 molecule. The result shows that the ground state for the Ni2 molecule is a 5-multiple state, symbolizing a spin polarization effect existing in the Ni2 molecule, a transition metal molecule, but no spin pollution is found because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Ni2 molecule, which is a 5-multiple state, is indicative of spin polarization effect of the Ni2 molecule, that is, there exist 4 parallel spin electrons in Ni2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Ni2 molecule is minimized. It can be concluded that the effect of parallel spin in the Ni2 molecule is larger than that of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters of the ground state and other states of the Ni2 molecule are derived. The dissociation energy De for the ground state of the Ni2 molecule is 1.835 eV, equilibrium bond length Re is 0.2243 nm, vibration frequency we is 262.35 cm^-1. Its force constants f2, f3 and f4 are 1.1901 aJ.nm^-2, -5.8723 aJ.nm^-3, and 21.2505 aJ.nm^-4 respectively. The other spectroscopic data for the ground state of the Ni2 molecule ωeχe, Be and αe are 1.6315cm 2, 0.1141 cm^-1, and 8.0145× 10^-4 cm^-1 respectively.  相似文献   
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号