A molecular orbital study and molecular dynamics simulations of initial decomposition process on the unique N-N bond in nitramines in the crystalline state 結晶状態におけるニトラミン化合物の特異的N-N結合に関する初期分解過程の分子軌道法及び分子動力学的研究

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著者

    • 河野, 雄次 コウノ, ユウジ

書誌事項

タイトル

A molecular orbital study and molecular dynamics simulations of initial decomposition process on the unique N-N bond in nitramines in the crystalline state

タイトル別名

結晶状態におけるニトラミン化合物の特異的N-N結合に関する初期分解過程の分子軌道法及び分子動力学的研究

著者名

河野, 雄次

著者別名

コウノ, ユウジ

学位授与大学

広島大学

取得学位

博士 (理学)

学位授与番号

乙第2859号

学位授与年月日

1996-06-24

注記・抄録

博士論文

目次

  1. CONTENTS / p32 (0009.jp2)
  2. Preface / p1 (0012.jp2)
  3. Chapter I.Ab Initio Calculations for a Relationship between Impact Sensitivity and Molecular Structure in the HMX Polymorphs / p3 (0014.jp2)
  4. 1.1.Introduction / p3 (0014.jp2)
  5. 1.2.Crystal Parameters and Conformations of the HMX Polymorphs / p6 (0017.jp2)
  6. 1.3.Calculations / p10 (0021.jp2)
  7. 1.4.Result and Discussion / p12 (0023.jp2)
  8. References / p17 (0028.jp2)
  9. Chapter II.A Molecular Orbital Study on the Effects of Electronic Correlation of the Unique N-N Bond on Nitramines / p19 (0030.jp2)
  10. 2.1.Introduction / p19 (0030.jp2)
  11. 2.2.Calculations / p21 (0032.jp2)
  12. 2.3.Result and Discussion / p22 (0033.jp2)
  13. References / p29 (0040.jp2)
  14. Chapter III.A Relationship Between the Impact Sensitivity and the Electronic Structures for the Unique N-N Bond in the HMX Polymorphs / p32 (0043.jp2)
  15. 3.1 Introduction / p32 (0043.jp2)
  16. 3.2 Calculations / p34 (0045.jp2)
  17. 3.3 Result and Discussion / p35 (0046.jp2)
  18. 3.4 Conclusions / p47 (0058.jp2)
  19. References / p47 (0058.jp2)
  20. Chapter IV.Molecular Dynamics Simulations of Initial Decomposition Process on the Unique N-N Bond on Nitramines in the Crystalline State / p50 (0061.jp2)
  21. 4.1 Introduction / p50 (0061.jp2)
  22. 4.2 Methods and Procedure / p55 (0066.jp2)
  23. 4.3 Result and Discussion / p64 (0075.jp2)
  24. 4.4 Conclusions / p93 (0104.jp2)
  25. References / p94 (0105.jp2)
  26. Chapter V.General Conclusions / p97 (0108.jp2)
  27. Molecular Dynamics Simulations of Initial Decomposition Process on the Unique N-N Bond in Nitramines in the Crystalline State / p4701 (0113.jp2)
  28. A Relationship Between the Impact Sensitivity and the Electronic Structures for the Unique N-N Bond in the HMX Polymorphs / p343 (0127.jp2)
  29. A molecular orbital study on the effects of electron correlation on the unique N-N bond in nitramines / p603 (0137.jp2)
  30. HMX結晶多形の衝撃感度と分子構造との相関に関する非経験的分子軌道法による研究 / p227 (0147.jp2)
  31. Spectroscopic studies on copper(II)complexes of chiral cyclens:[CuN₄Cl]chromophores varying from square pyramidal to trigonal bipyramidal stereochemistry / p109 (0158.jp2)
  32. Structure of Dichloro(5,6,8,9,11,12,14,15-octahydro-2,3-benzo 1,4,7,10,13-pentaoxacyclopentadec-2-ene)copper(II) Chloroform Solvate,〔Cu(C₁₄H₂₀O₅)Cl₂〕.CHCl₃,a [化学式]-Crown-Ether Complex with Pentagonal-Bipyramidal Geometry / p206 (0170.jp2)
  33. Electron Spin Resonance Study of Cu(II)-Crown Ether Complexes with [化学式], Ground State Doublet in Solution / p3513 (0174.jp2)
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各種コード

  • NII論文ID(NAID)
    500000152303
  • NII著者ID(NRID)
    • 8000001069190
  • DOI(NDL)
  • NDL書誌ID
    • 000000316617
  • データ提供元
    • NDL-OPAC
    • NDLデジタルコレクション
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