نتایج جستجو برای: body interaction energy

تعداد نتایج: 1836832  

Journal: :physical chemistry research 0
mohammad solimannejad arak university seyyedeh marziyeh hosseini department of chemistry, faculty of science, lorestan university, khorramabad, iran, on the leave from department of chemistry, lorestan university, khorramabad, iran abedin zebardasti department of chemistry, faculty of science, lorestan university, khorramabad, iran

in the present study, the cooperative and diminutive interplay between halogen, hydride, and cation-σ interactions are studied in hmgh···li+(na+)···nccl, li+(na+)···hmgh···clcn and hmgh···clcn···li+(na+) complexes by means of ab initio calculations. to better understand the cooperative or diminutive effects in the ternary systems, the corresponding binary complexes are also considered. the esti...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شیراز - دانشکده علوم 1391

some new water-soluble schiff base complexes of na2[m(5-so3-1,2-salophen)].nh2o; (5-so3-1,2-salophen = n,n’-bis(5-sulphosalicyliden)-1,2-phenylendiamine); na2[m(5-so3-2,3-salpyr)(h2o)n].2h2o; (5-so3-2,3-salpyr = n,n’-bis(5-sulphosalicyliden)-2,3-diaminopyridine); and na2[m(5-so3-3,4-salbenz)(h2o)n].nh2o; (5-so3-3,4-salbenz = n,n’-bis(5-sulphosalicyliden)-3,4-diaminobenzophenon); where m = cu, n...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه بیرجند - دانشکده علوم انسانی 1389

abstract amino acids are building blocks of proteins, and play a vital role in living beings existence and their functionality. the interaction of these compounds with metal ions is of great importance to biochemists, and chemists, because their functions can be utilized as a model in understanding enzymes mechanism for transport of metal ions to tissues. among twenty essential amino acids w...

بلوری زاده, محمدآقا , شجاعی اکبر آبادی, فریده, فتحی, رضا ,

 In this work, total excitation cross section of atomic hydrogen in the collision of bare ion was calculated employing a three body Faddeev formalism. In the present calculation, initially the first order electronic amplitude was calculated using the interaction potential which led to inelastic form factor. Secondly, the first order nuclear amplitude was calculated and added to the first order ...

آکائیشی, یشینری, اسماعیلی, جعفر, مائدا, شووجی, کلانتری, سیدظفراله , یامازاکی, تشیماتسو ,

 Coupled-channels Faddeev-Yacubovsky as well as AGS calculations of three-body, J π =0¯ K(NN)I=1(I=1/2) quasibound state in the KNN- πΣ N system were performed in momentum space and the dependence of the three-body energy on the two-body KN- πΣ interaction was investigated.

Base on the non-relativistic Faddeev AGS method, three-body calculations of the coupled and quasi-bound KKN-πKΣ system are performed in the momentum space. Different phenomenological models of KN-πΣ potentials with one and two-pole structures of KN-πΣ resonance are used to study the dependence of double-kaonic system binding energy on the coupled KN-πΣ interaction. Also, the effect of the KK  r...

رجبی , علی اکبر, شجاعی , محمدرضا,

  In this article nucleons are discussed based on constituent quark model. This model aims at studying the forces among three particles and the corresponding standard two-body potential contribution. The quark potential contains a hypercentral interaction. The confining potential is composed of four components,color charge, the oscillatory potential, the interaction quark and neutral gluon, and...

Journal: :physical chemistry research 2015
fatemeh ravari azadeh khanmohammadi

we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++‏‏g** level ...

Journal: :journal of physical & theoretical chemistry 2013
m. baghernejad k. zare

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

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