We report new potential energy curves for the X 1 + and A 1 states of the CO molecule by employing the realistic extended Hartree-Fock approximate correlation energy model for diatomics with inclusion of the united-atom limit (EHFACE2U). Special care has been taken to describe the A 1 potential maxi
The Molecular Constants and Potential Energy Curve of the Ground StateX1Σ+in KLi
✍ Scribed by V. Bednarska; I. Jackowska; W. Jastrzębski; P. Kowalczyk
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 119 KB
- Volume
- 189
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
✦ Synopsis
The ground state X 1 S / of the diatomic molecule KLi has been studied by analyzing spectra of the B 1 P-X 1 S / system, simplified by polarization labeling. Rotational and vibrational constants are reported for the X 1 S / state covering about 45% of its potential well depth and the potential curve is constructed by the Rydberg-Klein-Rees (RKR) procedure. Comparison with previous experimental and theoretical work is made.
📜 SIMILAR VOLUMES
The estimates of the value of the dissociation energy and the energy spectrum of the KRb molecule made previously (O.
## Abstract We have carried out free energy perturbation calculations on the relative solvation free energy of __cis__‐ and __trans__‐__N__‐methyl‐acetamide (NMA). Experimentally, the solvation free energy difference has been found to be near zero. Using 6‐31G\* __ab initio__ electrostatic potentia