Application of an ion-fitted pseudopotential to HF, H2O, NH3, BeO, and HCl in a Gaussian lobe basis
✍ Scribed by T. T. Nguyen; P. N. Raychowdhury; D. D. Shillady
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 786 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The core potentials for atoms of atomic numer 1-18 fitted to ion spectra by Chang, Habitz, Pittel, and Schwarz have been extended to the molecular case in a Gaussian lobe basis by using a six-Gaussian (6G-POT) representation for the exponential factors of the atomic core potentials. In a ( 9 s / 5 p / l d ) basis the GG-POT one-electron energies, dipole moments, and Mulliken charges are improved over a one-Gaussian potential form for HF, NH,, and H,O; Be0 also yields good agreement within 2.6% of the experimental bond length.
For HC1, the core potential shows larger errors in the dipole moment (7%) and one-electron eigenvalues (2%), but a 75% saving in computer time is realized for HC1 compared with only about 35% for first-row systems using the 6G-POT core potentials. Analytical expressions are given to extend the GG-POT method up to s, p , d , f , and g valence shells.