ground-state potential curveCI methodsactive orbitalscontracted CI methodlowest vibrational levels/ A3120E Ab initio LCAO and GO SCF calculations (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules) A3430 Potential energy surfaces for collisions (atoms and ...
An 85‐configuration CI wavefunction for the first beryllium1Sexcited state is reported and discussed. The total energy obtained is 14.404518 a.u. compared to the Hartree‐Fock and experimental nonrelativistic energies of 14.3622 and 14.4178 a.u., respectively. The 1 and 2 matrices and geminal ene...
The symmetry adapted cluster (SAC) and symmetry adapted clusterconfiguration interaction (SAC-CI) many body theories have been applied to calculate ground- and excited-state energies, and oscillator strengths of Mo(CO)6. The experimental spectrum of Mo(CO)6 is well reproduced by the present stud...
Based on a fully variational expression for the excited state energy, a compact derivation of first order properties is given. We report an implementation of analytic excited state gradients and charge moments for local, gradient corrected, and hybrid functionals, as well as for the configuration ...
The ground state structures with the energy profiles are shown in Fig. 1. There are 23 different isomers (shown in Table 1) for CCCce555s868BBBo24f2,,tiwshshehtohihwceehnxciaaisgngioenFnwiagrgii.tr n1hegcetsmwaanoeddnjbatdcow,errnioettnhstpoeaeatceortalmiicvehserloacytat, hlhtceh...
Single‐Configuration Wavefunctions and Potential Curves for Low‐Lying States of He2+, Ne2+, Ar2+, F2−, Cl2− and the Ground State of Cl2 Wavefunctions, orbital energies, and potential curves forHe2+,Ne2+,Ar2+,F2−, andCl2−have been calculated in the molecular‐orbita...
We could not stabilize an ab-plane checkerboard state, as was studied in the previous work; calculations initialized in this pattern converged to the AF0 state. Magnetoelastic effects were probed using AF0, AF1, a non-magnetic and a ferromagnetic configuration. The experimental lattice parameters ...
Both 81Ge (Z = 32) and 79Zn (Z = 30) have an isomeric (1/2+) state mainly originating from a 1 p − 2h νg9−/22s11/2 intruder configuration produced by a neutron exci- tation across the N = 50 shell gap [12]. Although the exis- tence of shape coexistence in these ...
et al. Electron spin resonance of Gd in the intermetallic compounds YCu, YAg, and LaAg: Wave vector dependence of the exchange interaction. Solid State Comm. 12, 621 (1973). 17. Hirst, L. L. Doubly Bottlenecked EPR in Cu: Cr, Mn. Phys. Rev. B 8, 64–69 (1973). 18. Hirst, ...
It was concluded that the dynamic electron correlation has to be taken into account in the prediction of the properties for such molecules. According to the results of the MCQDPT2 calculations, all investigated molecules have the linear equilibrium configuration and the 4螖g ground state. The ...