Describing Inner-shell Ionization using Multiconfigurational Wave Functions

The Multiconfigurational Self-Consistent Field (MCSCF) method is a powerful approach to describe atomic and molecular systems. In previous papers, we show that surprisingly good quantitative results are presented to core excited states when using the IS-MCSCF procedure. A broad evaluation of the IS-MCSCF method and its variations can provide useful knowledge about its capabilities and limitations. We applied it extensively to investigate the K-shell ionization of a selected group of interesting small molecules (CO, O2, and N2). We evaluate principally different constructions of the MCSCF wave function and different methods to recover post-MCSCF electronic correlation, among other theoretical details.

Potential Energy Surfaces (PES) for O2 1s-1 ionized states using different MCSCF approaches.

We have investigated the performance of several forms of IS-MCSCF wave functions, like IS-GVB-PP, IS-FVBL, and IS-CASSCF. Transition energy and potential energy curves show that all forms of the IS-MCSCF function lead to a good description of the inner-shell state. Multireference Configuration Interaction (MRCI) did not succeed in improving the results derived from IS-MCSCF approaches, despite the high computational demand. In contrast, the GMC-QDPT method presents nice low-cost improvements to the ionized core states’ description, as observed previously for excited states.

We found that even the simplest form of the theory, IS-GVB-PP or IS-GVB-PP/GMC-QDPT can lead to a quantitative agreement with experimental core-shell ionization potential. This has not been verified in valence transitions in essentially any form of multiconfigurational function, not even CASSCF.

Moura, C., Oliveira, R., Rocha, A. (2013). Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches, Journal of Molecular Modeling 19(5), 2027-2033. https://dx.doi.org/10.1007/s00894-012-1622-x

56 thoughts on “Describing Inner-shell Ionization using Multiconfigurational Wave Functions”

  1. Pingback: plugging neurontin

  2. Pingback: flomax administration time

  3. Pingback: diclofenac sodium tablet

  4. Pingback: diltiazem cd 180 mg

  5. Pingback: ddavp to reverse plavix

  6. Pingback: flexeril pregnancy

  7. Pingback: augmentin medicine

  8. Pingback: can you take aspirin while pregnant

  9. Pingback: amitriptyline and alcohol

  10. Pingback: celexa vs.paxil

  11. Pingback: celebrex alternatives

  12. Pingback: buspar and xanax

  13. Pingback: baclofen interaction

  14. Pingback: can you buy protonix over the counter

  15. Pingback: actos voucher

  16. Pingback: robaxin cost

  17. Pingback: ezetimibe iupac name

  18. Pingback: how long does effexor take to work

  19. Pingback: acarbose monoterapia

  20. Pingback: porn

  21. Pingback: tamsulosin medline india

  22. Pingback: spironolactone in spanish

  23. Pingback: endo pharmaceuticals voltaren gel savings card

  24. Pingback: child porn

  25. Pingback: tadalafil tablets 40 mg

  26. Pingback: kamagra oral jelly (sildenafil citrate)

  27. Pingback: sex historie

  28. Pingback: can you buy stromectol over the counter

  29. Pingback: ivermectin 1 topical cream

  30. Pingback: ivermectin generic cream

  31. Pingback: generic viagra australia paypal

  32. Pingback: animal porn

  33. Pingback: animal porn

  34. Pingback: anan脹n am脹

  35. Pingback: child porn

  36. Pingback: augmentin 875 side effects

  37. Pingback: what helps with prednisone withdrawal symptoms

  38. Pingback: can you drink while taking amoxicillin

  39. Pingback: why does metronidazole taste so bad

  40. Pingback: can you take tylenol with ciprofloxacin

  41. Pingback: lisinopril and erectile dysfunction

  42. Pingback: trazodone dosage for sleep in elderly

  43. Pingback: how much is valtrex without insurance

  44. Pingback: porn

  45. Pingback: Cocuk pornosu

  46. Pingback: child porn

  47. Pingback: child porn

  48. Pingback: child porn

  49. Pingback: porn

  50. Pingback: sex

  51. Pingback: porn

  52. Pingback: sex historie

  53. Pingback: hardcore porn

  54. Pingback: Personalbüro

  55. Pingback: porn

  56. Pingback: child porn

Comments are closed.