Semiempirical Band-Structure Calculations
作者： János J. Ladik
DOI: 10.1007/978-1-4684-5233-4_4
关键词: MINDO 、 Materials science 、 Thermodynamics 、 Conduction band 、 Valence band 、 Chain (algebraic topology) 、 Electronic band structure 、 Ab initio 、 CNDO/2 、 Protein model
摘要: Different semiempirical crystal-orbital (CO) methods have been used to calculate the energy-band structures of one-dimensional periodic chains with larger unit cells (such as DNA or protein models, TCNQ and TTF stacks) two-dimensional models. The π-electron structure different stacks H-N-C = O...H-N-C O... chain in polypeptides has calculated aid Pariser-Parr-Pople (PPP) CO method for systems, while sugar-phosphate [poly(SP)], homopolynucleotides, polypeptide polyglycine chains, CNDO/2 MINDO/2 systems applied. Finally, case polyformamide versions all-valence-electron discussed earlier used. Here we shall show detail how obtain expressions pertaining PPP linear starting from corresponding ab initio equations. In other only final will be given.
springer.com
sci-hub.st 参考文章(41)
J. Ladik, Some developments in the semiempirical theories of molecular crystals. I. the Hückel approximation Acta Physica Academiae Scientiarum Hungaricae. ,vol. 18, pp. 173- 184 ,(1965) , 10.1007/BF03156697
A. Karpfen, J. Ladik, G. Stollhoff, P. Fulde, Investigation of the electronic structure of the TCNQ-TTF system: II. All-valence-electron band structures of infinite TCNQ and TTF chains principles and practice of constraint programming. ,vol. 8, pp. 215- 222 ,(1975) , 10.1016/0301-0104(75)80110-8
R. Langridge, D.A. Marvin, W.E. Seeds, H.R. Wilson, C.W. Hooper, M.H.F. Wilkins, L.D. Hamilton, The molecular configuration of deoxyribonucleic acid Journal of Molecular Biology. ,vol. 2, pp. 38- IN12 ,(1960) , 10.1016/S0022-2836(60)80005-8
John A. Pople, David L. Beveridge, Approximate molecular orbital theory ,(1970)
B. F. Rozsnyai, J. Ladik, Calculation of the Effects of Divalent Metal Ions on Nucleotide Base Pairs. II. Single G–C and A–T and Poly(G–C) and (A–T) The Journal of Chemical Physics. ,vol. 53, pp. 4325- 4333 ,(1970) , 10.1063/1.1673941
J. Ladik, D.K. Rai, K. Appel, Semiempirical SCF LCAO crystal orbital calculation of the energy band structure of the homopolynucleotides Journal of Molecular Spectroscopy. ,vol. 27, pp. 72- 78 ,(1968) , 10.1016/0022-2852(68)90021-0
Sándor Suhai, Charge Carrier Mobilities in Periodic DNA Models Journal of Chemical Physics. ,vol. 57, pp. 5599- 5603 ,(1972) , 10.1063/1.1678261
David L. Beveridge, Issam Jano, Janos Ladik, INDO and MINDO/2 Crystal Orbital Study of Polyacetylene, Polyethylene, and Polyglycine The Journal of Chemical Physics. ,vol. 56, pp. 4744- 4751 ,(1972) , 10.1063/1.1676947
B. F. Rozsnyai, F. Martino, J. Ladik, Calculation of the Energy Band Structures of Complicated Periodic DNA Models in the Semiempirical SCF–LCAO–Crystal‐Orbital Approximation The Journal of Chemical Physics. ,vol. 52, pp. 5708- 5711 ,(1970) , 10.1063/1.1672849
J. A. Pople, D. P. Santry, G. A. Segal, Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures Journal of Chemical Physics. ,vol. 43, ,(1965) , 10.1063/1.1701475