Ab initio predictions of the lowest electronic states, structures vibrational frequencies of phenylphosphinidene
β Scribed by Tracy P. Hamilton; Anthony G. Willis; Stephanie D. Williams
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 443 KB
- Volume
- 246
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The potential energy surfaces for the two lowest states of the HPF molecule are computed using an ab initio multireference single-and doubleexcitation MRD CI method employing an A0 basis of slightly better than double-zeta plus polarisation quality. Spectroscopic constants for both the X \*A" and A
Accurate ab imtio SCF calculations show that CO; rs metastable, with an electron affinity that is significantly larger in magnitude than previously calculated. C av group vibratronal frequencies and a barrier height for autodetachment arc determined for CO;. Agreement with experiment is good. The c
Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.
Structure and harmonic frequencies of ketenyl radical from UHF, MBPT( 2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The result