We report X 'A' and 7 'A' potentml energ) surfaces for HCN Thermal lsomerlsatlon on the Found-state surface 1s dlscussed AII avolded crossmg between X 'A' and 2. k' suggests altematlve Isomerlsat!on mechamsms VW this exctted state The XtA'-7 'A' tnteractton may also allow the formatton of CN(X 'Z')
SCF ab-initio ground state potential energy surfaces for HCN and HCN−
✍ Scribed by J. Pacansky; N.S. Dalal; P.S. Bagus
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 397 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0301-0104
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An ab initio, i.e. from first principles, calculation of vibrational energies of HCN and HNC is reported. The vibrational calculations were done with a new potential derived from a tit to 1124 ab initio electronic energies, which were calculated using the highly accurate CCSD(T) coupled-cluster meth
A b initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions
## Dedicated to Prof. Edgar Heilbronner on the occasion of his 80th birthday Motto: Hier kocht der Chef, kommen Sie dennoch! Highly correlated ab initio calculations for the potential-energy surfaces of the systems NaÀN 2 , NaÀHCN, and NaÀC 2 H 2 have been performed, where the Na atom is in the 3s