Theoretical spectroscopic constants ( re, oe. 0,) and dipole moments (p. &p/&r) are determined for the X 'H and A\*Z+ states of CuO and CuS, using extended Gaussian basis sets and incorporating correlation using both configuration interaction (CI) and coupled pair (CPF) methods. Relativistic correc
A study of the X 2Σ+ and A 2Π states of MgAr+ and MgKr+
✍ Scribed by Charles W. Bauschlicher Jr.; Harry Partridge
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 370 KB
- Volume
- 239
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The ground 2E+ and lowest excited 217 states of MgAr + and MgKr + are studied using the singles and doubles configuration-interaction (SDCI) approach, in conjunction with large basis sets. The effect of Mg core correlation and core polarization are accounted for using the core-polarization potential (CPP) approach. Franck-Condon factors, oscillator strengths, radiative lifetimes, dissociation energies, bond lengths, and excitation energies are reported. The computed results are in good agreement with the available experimental data.
📜 SIMILAR VOLUMES
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X 2~ + and first excited A21-I states of the SiN radical have been c