The Basis Of The Nature Of The Nci-laser System With Nickel Metal Adsorption Of Hydrogen Isotopes In Quantum Mechanical Calculations

Metastable atoms & diatomic molecules have long been recognized for their importance as energy carries in Lasemedia by many sciensits' . For example, in the hear-in-frared COIL Chemical Laser System the O2( a 1A) metastable pumps the I* (2P1/2)→I(2P3/2) (asing transition at 1.315fzm(7604. 5 cm-1) through the resonant energy transfer reaction between O2(a 1Δ) & ground state I(2P3/2).In the first part of the paper, using the general principle of Atomic & Molecular Reaction States (AMRS) , quantum mechanics ab initio method & Many-body Expansion Method (MEM) of Analytic potential energy function, we have studied the electronic states, dissociation limits, analftic potential energy function & relationship between structure & properties of N2/N2+/N2~ %NX(X = F,Cl,BrKN2X/ NX2( X= F.Cl.Br) & N3* /N3~ /N3 systems etc. Study of the posibilities which O2 (a 'Δg) is replaced by NX(a *A) in the near-in-frared COIL chemical laser system (O2 - I system) , & study of the resonant energy transfer conditions which above process happend excist.The resonant energy transfer conditions as follows:(1) necessary conditions: AEOUiput^-AEabsorp. where AEoutpul means: the energy ; AEabsorp means the energy of I (2 P1/2 →2 P3/2 ) ,the Oalue ofAEabsorp is 7603.5cm-1.(ii) Ample conditions: AMRS rules exsist. in the resonant energy transfer process. The comfortable result of aboure process has been obtained is that X maybe Cl & Br in NX(a'A) series.The some structure & electronic states of N2- /N2+ /N2, N3~ /N3+ /N3 .. NX/ N2X/NX2(X=F,Cl,BrKNiY(Y = H,D,T) molecules (ioms) have been obtained by employing ab initio calculation (i.e. CISD% MCSCFNB3LYP etc) & AMRS theory. The present paper has first calculated the excited states b 1+ ,a 1Δ & ground states X 3S ~ for molecules NX(X =F,Cl,Br) using the density functional theory (DFT) Becke 3LYP. In comparison between the calculated results with forbitals basis set 6 - 311 + + G ** (3df) & that the polarization function f orbitals significantly contribute to improve in bond lengths Re & vibration frepuencies we for NCI & NBr, but not for NF. Therefore the f orbitals not only play some subtle aspects in bonding for lanthanides & achnidesi but also for the elements lighter than lanthanum.We have induced the dissociation limits of above molecules by using AMRS, further, obtained their potential curves by ab initio method, and induced their ana-lyxc potential energy function in virhce of Murrell-Sorbie function. The calculation spectroscopic data are in agreement with experimental data. We have also importantly obtained the struture of NX(a !A,X = F,Cl,Br) molecules by CIS/6-311 + + g**(3df) MCSF/6-311+ +g**(3df), B3LYP/6 - 311 + +g" method, & induced some M - S potential parameters.The present paper proposes an empirical formula eRae = C, which is different with published paper, in which a is constantly as 2.The force constants & dissociation energyies of N2X & NX2(X = F,Cl,Br) % N3+ /N3" /N3 & N3C1 molecules have been culculated by B3LYP/6 - 311 + + g** (3df) method. Applying MEM to oue charged three-atom-molecule. In the first-time we have, induced their analytic potential energy functions, plotted their potential energy surfaces, disscussed the form & dissociation of these molecules, given some information about their preparation & application. In first ticne stability structure of N3C1 which btained in first time is C^v thpe group & *Aj state. Itsstructure is as follows: The electronic ground states of NiH, HiD & NiT is derived to be 2 S + based on AMRS, then, energy E, heat capacity at constant volume Cv & entropy S of these molecules have been calculated using QCISD/6 - 311G** method. Considering the characteristics of different motion types, the electronic & vibrational energy or entropy of molecule are assumed to be the corresponding values of their solid states. Then, it is easy to calculated ΔH°,ΔS°,ΔG° & epuilibrium pressure & ex-amine the isotopic effect. The present method is somehow applicable to theoretical...