THE MACQM CALCULATION OF THE TOTAL ENERGY CURVE OF THE BODY-CENTERED CUBIC STRUCTURE OF THE H_9~- CLUSTER

ＴＨＥＭＡＣＱＭＣＡＬＣＵＬＡＴＩＯＮＯＦＴＨＥＴＯＴＡＬＥＮＥＲＧＹＣＵＲＶＥＯＦＴＨＥＢＯＤＹ－ＣＥＮＴＥＲＥＤＣＵＢＩＣＳＴＲＵＣＴＵＲＥＯＦＴＨＥＨ－９ＣＬＵＳＴＥＲＧｏｕＱｉｎｇｑｕａｎＺｈａｎｇＪｉａｎｐｉｎｇＬｉＰｉｎｇＩｎｓｔｉｔｕ...     

G2 PREDICTION OF THE ENTHALPIES OF FORMATION FOR SOME DIATOMIC CATIONS AND NEUTRALS

Ｇ２ＰＲＥＤＩＣＴＩＯＮＯＦＴＨＥＥＮＴＨＡＬＰＩＥＳＯＦＦＯＲＭＡＴＩＯＮＦＯＲＳＯＭＥＤＩＡＴＯＭＩＣＣＡＴＩＯＮＳＡＮＤＮＥＵＴＲＡＬＳＳｕＫｅｈｅＤｅｐａｒｔｍｅｎｔｏｆＣｈｅｍｉｃａｌＥｎｇｉｎｅｒｉｎｇ，ＮｏｒｔｈｗｅｓｔｅｒｎＰｏｌｙ...     

CALCULATION FOR STRETCHING VIBRATIONAL SPECTRUM OF CH_4

ＣＡＬＣＵＬＡＴＩＯＮＦＯＲＳＴＲＥＴＣＨＩＮＧＶＩＢＲＡＴＩＯＮＡＬＳＰＥＣＴＲＵＭＯＦＣＨ４ＣｈｅｎＸｉａｎｇｒｏｎｇＧｏｕＱｉｎｇｑｕａｎＰａｎｇＸｉａｏｆｅｎｇＩｎｓｔｉｔｕｔｅｏｆＡｔｏｍｉｃａｎｄＭｏｌｅｃｕｌａｒＳｃｉｅｎｃｅａｔＨｉｇ...     

RELATIVISTIC CALCULATION OF IONIZATION ENERGIES FOR TITANIUM IONS Ti Ⅰ TO Ti XXII

ＲＥＬＡＴＩＶＩＳＴＩＣＣＡＬＣＵＬＡＴＩＯＮＯＦＩＯＮＩＺＡＴＩＯＮＥＮＥＲＧＩＥＳＦＯＲＴＩＴＡＮＩＵＭＩＯＮＳＴｉⅠＴＯＴｉＣｈｅｎＢｏ１，２ＴａｎＭｉｎｇｌｉａｎｇ２ＪｉａｎｇＧａｎｇ２ＺｈｕＺｈｅｎｇｈｅ２ＺｈａｏＹｏｎｇｋｕａｎ３１Ｉｎ...     

DEUTERIUM INFLUX PROFILE ALONG THE APEX OF THE UPPER X-POINT TILES IN JET

ＤＥＵＴＥＲＩＵＭＩＮＦＬＵＸＰＲＯＦＩＬＥＡＬＯＮＧＴＨＥＡＰＥＸＯＦＴＨＥＵＰＰＥＲＸ－ＰＯＩＮＴＴＩＬＥＳＩＮＪＥＴ￥Ｙ．Ｋ．Ｚｈｕ（ＳｏｕｔｈｗｅｓｔｅｒｎＩｎｓｔｉｔｕｔｅｏｆＰｈｙｓｉｃｓ，Ｐ．Ｏ．Ｂｏｘ４３２，Ｃｈｅｎｇｄｕ６１００４１...     

STRUCTURES AND INTERNAL MOTION OF A Ne_3 CLUSTER

ＳＴＲＵＣＴＵＲＥＳＡＮＤＩＮＴＥＲＮＡＬＭＯＴＩＯＮＯＦＡＮｅ３ＣＬＵＳＴＥＲＸｉｅＷｅｎｆａｎｇＣｈｅｎＣｈｕａｎｙｕＤｅｐａｒｔｍｅｎｔｏｆＰｈｙｓｉｃｓ，ＧｕａｎｇｚｈｏｕＴｅａｃｈｅｒｓ′ｃｏｌｅｇｅＧｕａｎｇｚｈｏｕ５１０４００ＡＢＳＴ...     

IONIZATION POTENTIAL OF THE LITHIUMLIKE GROUND STATES FROM Z=21 to 30

ＴＨＥＯＲＥＴＩＣＡＬＣＡＬＣＵＬＡＴＩＯＮＯＦＡＴＯＭＩＣＡＮＤＭＯＬＥＣＵＬＡＲＤＡＴＡＰｅｉＣｈｕｎｃｈｕａｎＰｕｒｐｌｅＭｏｕｎｔａｉｎＯｂｓｅｒｖａｔｏｒｙＡｃａｄｅｍｉａＳｉｎｉｃａＮａｎｊｉｎｇ２１０００８ＡＢＳＴＲＡＣＴＢｙｕｓｉｎ...     

THE REFLECTIVITY CALIBRATION AND APPLICATIONOFXRAYGRAZINGMIRROR

ＴＨＥＲＥＦＬＥＣＴＩＶＩＴＹＣＡＬＩＢＲＡＴＩＯＮＡＮＤＡＰＰＬＩＣＡＴＩＯＮＯＦＸＲＡＹＧＲＡＺＩＮＧＭＩＲＲＯＲＭａＨｏｎｇｌｉａｎｇＳｕｎＫｅｘｕＹｉＲｏｎｇｑｉｎｇＣｕｉＹａｎｌｉＺｈｅｎｇＺｈｉｊｉａｎＴａｎｇＤａｏｙｕａｎＳｏｕｔｈｗ...     

TOTAL CROSS SECTION MEASUREMENTS FORELECTRONSCATTERINGONMETHANEBETWEEN1AND50eV

ＴＯＴＡＬＣＲＯＳＳＳＥＣＴＩＯＮＭＥＡＳＵＲＥＭＥＮＴＳＦＯＲＥＬＥＣＴＲＯＮＳＣＡＴＴＥＲＩＮＧＯＮＭＥＴＨＡＮＥＢＥＴＷＥＥＮ１ＡＮＤ５０ｅＶＬｉＴａｉｈｕａＹｅＲｕｉｙｉｎｇＹａｎｇＹｏｎｇＣｅｎｔｅｒｆｏｒＲａｄｉａｔｉｏｎＰｈｙｓｉｃｓ...     

A STATISTICAL THEORY FOR THE BIO-PHOTON EMISSION OF THE LIVING SYSTEMS

ＡＳＴＡＴＩＳＴＩＣＡＬＴＨＥＯＲＹＦＯＲＴＨＥＢＩＯ－ＰＨＯＴＯＮＥＭＩＳＳＩＯＮＯＦＴＨＥＬＩＶＩＮＧＳＹＳＴＥＭＳＰａｎｇＸｉａｏｆｅｎｇＩｎｔｅｒｎａｔｉｏｎａｌＣｅｎｔｒｅｆｏｒＭａｔｅｒｉａｌＰｈｙｓｉｃｓ，ＡｃａｄｅｍｉａＳｉｎｉｃａＤ...     

Formation Mechanism and Binding Energy for Icosahedral Central Structure of He1+3 Cluster

The formation mechanism for the icosahedral central structure of the He1 13 cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between two nuclei at the center and an apex of the icosahedral central structure. The result of the calculation has shown that the curve has a minimal energy -37.5765 (a.u.) at R = 2.70ao. The binding energy of He 13 with respect to He 12He was calculated to be 1.4046 a.u. This means that the cluster of He 13 may be formed in an icosahedral central structure with strong binding energy.     

Formation Mechanism and Binding Energy for Icosahedral Central Structure of He13^＋ Cluster

The formation mechanism for the icosahedral central structure of the He13^ cluster is proposed and its total energy curve is calculated by the method of a Modified Arrangement Channel Quantum Mechanics. The energy is the function of separation R between two nuclei at the center and an apex of the icosahedral central structure. The result of the calculation has shown that the curve has a minimal energy -37.5765 (a.u.) at R=2.70ao. The binding energy of He13^ with respect to He^ 12He was calculated to be 1.4046 a.u. This means that the cluster of He13^ may be formed in an icosahedral central structure with strong binding energy.     

用类氧原子波函数计算H7^—团簇正八体中心结构的能量曲线

选用类氧原子波函数,在单中心球模型近似下,利用变分法计算了Ｈ７＾－团簇正八面体中心结构的能量曲线。结果表明,当中心Ｈ原子核能顶角Ｈ原子核之间的距离Ｒ＝１．５８ａ０时,体系能量有一极小值－４．０８９９４５３ｈ．ａ．ｕ．。这表明Ｈ７的正八面体中心结构是可能稳定存在的。计算结果与用ＭＡＣＱＭ法计算的结果基本相符,表明提出的物理模型及其计算方法是合理的。     

用类O原子波函数对H+9团簇的体心立方结构与能量的研究

在单中心球模型近似下,选用类O原子解析函数,用变分法计算了H+9团簇体心立方结构与能量。结果表明当中心氢原子核到顶角氢原子核之间的距离R=1.97a0时,体系能量有一极小值E=-4.376h0(a0=0.529177×10-10m,h0=27.2eV)。这表明H+9团簇的体心立方结构是稳定的结构,H+9团簇是存在的。     

H^—5的正四面体中心和正方形中心构型能量的理论计算

文中用ＭＡＣＱＭ（ｍｏｄｉｆｉｅｄａｒａｎｇｅｍｅｎｔｃｈａｎｎｅｌｑｕａｎｔｕｍｍｅｃｈａｎｉｃｓ）方法计算了负离子团簇Ｈ－５的正四面体中心和正方形中心构型的能量随中心原子核到顶角原子核间距离Ｒ变化的曲线。计算得知，两种构型均在Ｒ＝１．５５ａ０时有能量极小值Ｅ正四面体中心＝－２．７８９９ａ．ｕ．，Ｅ正方形中心＝－２．７５３９ａ．ｕ．。说明Ｈ－５的这两种结构都可能存在，但正四面体中心结构较为稳定。     

H_5~-团簇正四面体中心结构与能量的变分计算

选用类Ｃ原子波函数,在单中心球模型近似下,利用变分法计算了Ｈ－５团簇正四面体中心结构与能量。结果表明当中心Ｈ原子核到顶角Ｈ原子核之间的距离Ｒ＝１．５８ａ０时,体系能量有一极小值－２．８０３６ｈ．ａ．ｕ．。这表明Ｈ－５的正四面体中心结构是可能稳定存在的。计算结果与用ＭＡＣＱＭ法计算的结果基本相符,表明采用的物理模型及其计算方法是合理可靠的。     

Li9团簇体心立方结构的形成机理和结合能

本文提出了Li9团簇体心立方结构的形成机理,并对此结构的总能量随中心原子到顶点原子间核间距R的变化用芶氏改进的排列通道量子力学方法(MACQM)进行了计算。结果显示曲线在R = 4.77 a0处有一极小值 -67.160922 a.u.,这表明Li9团簇的体心立方结构是可能稳定存在的。在R趋于无穷大时这9个锂原子的总能量为 -66.852240 a.u.,所以形成Li9的总结合能为0.308682 a.u.。因此Li9 团簇的原子平均结合能是0.034298 a.u.或0.933 eV,它大于我们过去计算的Li5团簇正四面体中心结构的原子平均结合能0.632 eV、Li7 团簇正八面体中心结构的原子平均结合能0.674 eV和Li13 团簇正二十面体中心结构的原子平均结合能0.810 eV。故在体心正多面体结构Lin (n= 5 ,7,9,13)中,Li9的体心立方结构有最大的原子平均结合能,这也许是碱金属晶体的晶胞取体心立方结构的一个原因。     

The Formation Mechanism and Binding Energy for the Octahedral Central Structure of the He7+ Cluster

The formation mechanism for the octahedral central structure of the He7 cluster is proposed and its totalenergy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The energyis a function of separation R between two nuclei at the center and an apex of the octahedral central structure. The resultof the calculation shows that the curve has a minimal energy -19.7296 a.u. At R = 2.40 α0. The binding energy of He7 with respect to He 6He was calculated to be 0.6437 a.u. This means that the cluster of He7 may be formed in thestable octahedral central structure with R = 2.40 α0.     

The Formation Mechanism and Binding Energy for the Octahedral Central Structure of the He7^＋ Cluster

The formation mechanism for the octahedral central structure of the He7^ cluster is proposed and its total energy curve is calculated by the method of a modified arrangement channel quantum mechanics (MACQM). The energy is a function of separation R between two nuclei at the center and an apex of the octahedral central structure. The result of the calculation shows that the curve has a minimM energy -19.7296 a.u. at R = 2.40α0. The binding energy of He7^ with respect to He^ 6He was calculated to be 0.6437 a.u. This means that the duster of He7^ may be formed in the stable octahedral central structure with R=2.40 α0.