For the most easily ionized orbital of both N/sub 2/ and especially CO, the ionization potential has a remarkably low value at about one-third the equilibrium separation. To adequately describe this orbital an extra s function having a smaller zeta than the smallest one in the united atom ...
molecular orbitals calculations/ molecular orbital studiessmall moleculesH 2+H 2H 3+variational energiesground statesH 2 + -type elliptical orbitals are defined in Section 1. These orbitals, which in elliptical coordinates involve a factor (1 + 尉) 蟽 , are employed in variational calculations on...
After a preliminary check with He2 and He2 +, self‐consistent field calculations have been carried out for the nitrogen and carbon monoxide molecules and some of their positive ions for the range of internuclear distances from about 1.5 times equilibrium down to 0.01 bohr. To adequately...
Sample Text 请教大家一个问题，molecular orbital, natural orbital和natural bond orbital分别能说明什么...
The traveling-molecular-orbital-expansion description has been employed to investigate electron capture in collisions of fully stripped ions (Z=6char21{}9) with H and ${mathrm{H}}_{2}$ in the energy regime from 0.14 to 9 keV/amu. The pseudopotential method was used to represent the ${mat...
Re: Molecular Orbital question «Reply #2 on:December 11, 2014, 11:35:37 PM » (EDIT of previous post: when I said "usually pairs", I meant for diatomics. Molecules with more nuclei have more valence atomic orbitals that are combined to form molecular orbitals. E.g., in benzene, ...
2Understanding molecular orbital diagrams 2 Molecular orbital diagrams This scheme of bonding and antibonding orbitals is usually depicted by a molecular orbital diagram such as the one shown here for thedihydrogen ion H2+. Atomic valence electrons (shown in boxes on the left and right) fill the ...
F Freeman,GWJ Hehre - 《Structural Chemistry》 被引量: 22发表: 2002年 AnAb InitioMolecular Orbital Theory and Density Functional Theory (DFT) Study of Conformers and Rotamers of 4-Substituted (Methyl, Hydroxymethyl, Methanoyl... The structures and energies of axial and equatorial conformers and...
The molecular orbital wave function, ignoring normalization, is (21)ΦggMO(1,2)=ϕg(1)ϕg(2)=[χ1χr+χrχ1]+[χ1χ1+χrχr], whereas the valence bond wave function is (22)ΦgVB1,2=χlχr+χrχl. The energies for these wave functions are compared in Fig. 10, where ...
Molecular orbital theory of the properties of inorganic and organometallic compounds. 2. STO-NG basis sets for fourth-row main-group elementstheory, structureNo abstract is available for this article.doi:10.1002/chin.198204001William J. Pietro