The low-lying electronic states X3Σ-, a1Δ and b1Σ+of PO-, NS-and PS-according to MRD-CI calculations
- 28 November 1987
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 20 (22) , 5967-5986
- https://doi.org/10.1088/0022-3700/20/22/010
Abstract
Large-scale MRD-CI computations have been carried out on the pi 4 pi *2 states X 3 Sigma -, a 1 Delta and b 11 Sigma + of PO-, NS- and PS-, using extended AO basis sets. The a 1 Delta state of NS- is found to be stable upon electron attachment, as experimentally known for the similar state of PO-. For both NS- and PO-, the zero vibrational level of the b 1 Sigma + state is predicted to be slightly more stable than the ground state of the corresponding neutral molecule, while both singlet states of PS- are placed well below X 2 Pi of neutral PS. The electron affinity of PS is estimated to be 1.60+or-0.10 eV. Spectroscopic parameters and Franck-Condon factors for electron detachment are given for NS- and PS-. The dipole moments for the ground state of the neutral molecules and all negative-ion states, are reported.Keywords
This publication has 51 references indexed in Scilit:
- Excited‐State PotentialsAdvances in Chemical Physics, 1987
- On the electron affinity of the oxygen atomThe Journal of Chemical Physics, 1986
- Electronic structure of the radicals NF and NCI. II. Potential energy curves for NCIChemical Physics, 1986
- O2(a1Δg)-sensitized chemiluminescence of a1Δ → X3Σ− and b1Σ+ → X3Σ− transitions of group VI—group VI and group V—group VII diatomic moleculesJournal of Photochemistry, 1984
- Low-lying electronic states of CSi-and electron affinity of CSi according to ab initio MRD-CI calculationsJournal of Physics B: Atomic and Molecular Physics, 1983
- The relative stability of 2Σ+ and 2Π states in the systems CSi−, Si2− SiP and P2+ as predicted in MRD-CI calculationsJournal of Molecular Structure: THEOCHEM, 1983
- Structure and electronic spectra of small free radicals by quantummechanical methodsBulletin des Sociétés Chimiques Belges, 1983
- Theoretical characterization of negative ions. Calculation of the electron affinities of carbon, oxygen, and fluorineThe Journal of Chemical Physics, 1982
- Non-empirical CI potential curves for the ground and excited states of PH and its positive ionMolecular Physics, 1981
- Molecular SCF Calculations on PH3, PO, PO−, and P2The Journal of Chemical Physics, 1967