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MNDO (Modified Neglect of Differential Overlap) Calculations for Compounds Containing Germanium

机译：含锗化合物的mNDO（修正忽略差分重叠）计算

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摘要

MNDO(Modified Neglect of Differential Overlap) has been parametrized for germanium. Calculations are reported for a number of compounds of germanium. The results are comparable with those for the third-period elements. (Reprints)

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作者
Dewar, M. J.; Grady, G. L.; Healy, E. F.;
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年度 1987
页码 p.1-6
总页数 6
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Germanium; Germanium compounds; Quantum chemistry; Overlap; Reprints; Organometallic compounds; Thermochemistry; Heat of formation; Ionization potentials; Dipole moments; Chemical bonds;

机译：锗;锗化合物;量子化学;重叠;重印;有机金属化合物;热化学;形成热;电离势;偶极矩;化学键;

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专利

1. Intermediate neglect of differential overlap excited state calculations in periodic boundary conditions:the absorption spectrum of poly(para-phenylene vinylene) [J] . Jason D.Weibel The Journal of Chemical Physics . 2002,第15期

机译：周期性边界条件下差分重叠激发态计算的中间忽略：聚对亚苯基亚乙烯基的吸收光谱
2. Projected Unrestricted Hartree-Fock Calculations within the Intermediate Neglect of Differential Overlap Model [J] . Marshall G. Cory, Michael Zerner The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第36期

机译：差分重叠模型的中间忽略下的投影无限制Hartree-Fock计算
3. Total energy of deoxyguanosine bonded to N-2-acetylaminofluorene by the semi-empirical modified-neglect of differential diatomic overlap method. [J] . Besson M, Mihalek CL Mutation Research: International Journal on Mutagenesis, Chromosome Breakage and Related Subjects . 2001,第2期

机译：通过差分双原子重叠法的半经验修正忽略，结合到N-2-乙酰氨基芴上的脱氧鸟苷的总能量。
4. Strain relaxation in germanium-on-insulator fabricated by a modified germanium condensation [C] . 2010 Conference on Optoelectronic and Microelectronic Materials and Devices . 2010

机译：改性锗冷凝法制造的绝缘子上锗的应变弛豫
5. A COMPARISON OF PARISER-PARR-POPLE CALCULATIONS ON FURAN WITH NDDO(+ NEGLECT OF DIATOMIC DIFFERENTIAL OVERLAP) CALCULATIONS ON FURAN AND PYRROLE INCLUDING A COMPARISON WITH AB INITIO AND OTHER SEMIEMPIRICAL METHODS. [D] . LAND, DONALD RICHARD. 1975

机译：FURAN上的PPARSER-PARER-POPLE计算与NDDO（+径向差异交叠法）计算的FURAN和吡咯计算的比较，包括与AB INTIIO和其他SEM方法的比较。
6. Complete neglect of differential overlap study of the binding of salts to N-methyl acetamide. [O] . S F Abdulnur, K Laki 1979

机译：完全忽略了盐与N-甲基乙酰胺结合的差异重叠研究。
7. The effect of protonation site on bond strengths in simple peptides: Application of ab initio and modified neglect of differential overlap bond orders and modified neglect of differential overlap energy partitioning [O] . Somogyi Árpád, Wysocki Vicki H., Mayer István 1994

机译：质子化位点对简单肽键强度的影响：从头开始和对差异重叠键序的修正忽略以及对差异重叠能量分配的修正忽略的应用
8. MNDO (Modified Neglect of Differential Overlap) Calculations for Compounds Containing Zinc [R] . Dewar, M. J., Merz, K. M. 1986

机译：含锌化合物的mNDO（改进忽略差分重叠）计算

MNDO (Modified Neglect of Differential Overlap) Calculations for Compounds Containing Germanium

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