First-row homonuclear systems A2, A˙2 , A2 .' Atomic Data Nucl. Data Tables 13, 339-389. [3]Hartree-Fock-Roothaan wavefunctions for diatomic molecules: II. First-row homonuclear systems A 2 , A 2 ± , and A 2 ?
Spectroscopic propertiesAb initio methods, CASPT2 and CCSD(T), with the large contraction of the ANO-RCC basis set, were used for the calculations of potential energy curves (PECs) of CsI and CsCd. Spin-free PECs for the ground and low-lying excited states of both diatomics were ...
Spectroscopic and electric properties of the series of diatomic molecules FCu, FAg, and FAu are calculated using the coupled cluster CCSD(T) method and con... M Ilia?,P Furdík,M Urban - 《Journal of Physical Chemistry A》 被引量: 89发表: 1998年 Comparative Study of Electron Correlation ...
ofdiatomic molecules AB,A=Sn,Pb;B=S,Se,Tedopedinto KC1andKBr arequite different fromdataoftheisolated species. Fromsemi-empirical calculations shifts ofelectronic bands ofthefreeABcompared tothedoped molecules areobtained. The HOMO-LUMO gapisincreased whenthemolecule ABissurrounded byhostatoms. Atent...
>>> diatom = DiatomicFluid(charge=1.0*unit.elementary_charge) >>> system, positions = diatom.system, diatom.positions Create a Diatomic fluid with constraints instead of harmonic bonds >>> diatom = DiatomicFluid(constraint=True) >>> system, positions = diatom.system, diatom...
A review is presented of the calculation of photoionization spectra, particularly in the spectral range where electron autoionization of diatomic molecules takes place. In addition to some interesting results obtained over years that compare favourably with experiment, the emphasis here is put on the ...
The spectroscopic constants and charge distribution for the ground states of 36 diatomic molecules containing C to F and Si to Cl atoms have been studied with the deMon density functional program, using the local density approximation and large basis sets. For each species, we computed the energy...
It is well-known that diatomic molecules are molecules that consist of two atoms bonded together chemically. The use of diatomic molecules is broad and has various applications in different fields of study, such as physical sciences and life sciences. Therefore, in this study, the effects of ...
heteronuclear diatomic moleculesLambda-S termsspin-orbit couplingLow-lying electronic terms of 24 heteronuclear diatomic molecules AB (A = Sc–Ni, B = Cu/Ag/Au) have been systematically studied. Scalar relativistic effects were included by use of the spin-free Douglas–Kroll–Hess (DKH) ...
A V Mitin. Calculation of rovibrational energy levels of diatomic molecules by Dunham method with potential obtained from ab initio calculations. J. Comput. Chem., 19(1):94-101, 1998.Calculation of rovibrational energy levels of diatomic molecules by Dunham method with potential obtained from ab ...