Electronic and geometrical structure of dipole-bound anions formed by polar molecules
- Univ. of Arizona, Tucson, AZ (United States)
The electronic and geometrical structures of fourteen polar molecules, which have sufficiently large dipole moments to form dipole-bound stationary states with an extra electron, are investigated with the Hartree-Fock (HF) method and second-order Moller-Plesset (MP2) perturbation theory. The molecules considered are as follow: formaldehyde, H{sub 2}CO; propanal, CH{sub 3}CH{sub 2}CHO; pivalaldehyde, (CH{sub 3}){sub 3}CCHO; butanal, CH{sub 3}-CH{sub 2}CH{sub 3}CHO; acetaldehyde, CH{sub 3}CHO; 2-butanone, CH{sub 3}CH{sub 2}COCH{sub 3}; trifluorobenzene, C{sub 7}H{sub 5}F{sub 3}; cyclohexanone, C{sub 6}H{sub 10}O; acetone; CH{sub 3}COCH{sub 3}; cyclopentanone, C{sub 5}H{sub 8}O; cyclobutanone, C{sub 4}H{sub 6}O; methylacrylonitrile, CH{sub 2}-CCH{sub 3}CN; acrylonitrile, CH{sub 2}CHCN; acetonitrile, CH{sub 3}CN. The electron affinities corresponding to the formation of the dipole-bound states of the anions are calculated. For all the molecules considered, except formaldehyde, the molecules are found to be able to support dipole-bound states. Almost direct proportionality is found between the dipole moment and the electron affinity (EA) in the series. 105 refs., 14 figs., 6 tabs.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- FG03-93ER61605
- OSTI ID:
- 106767
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 36 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
Similar Records
Interstellar synthesis of the cyanopolynes and related molecules
Ionic hydrogen bond and ion solvation. 7. Interaction energies of carbanions with solvent molecules
Related Subjects
66 PHYSICS
99 GENERAL AND MISCELLANEOUS
ACETONE
ACETONITRILE
AFFINITY
ALDEHYDES
ANIONS
CALCULATION METHODS
DIPOLE MOMENTS
ELECTRONIC STRUCTURE
ENERGY LEVELS
FORMALDEHYDE
GEOMETRY
HARTREE-FOCK METHOD
MOLECULAR MODELS
MOLECULES
NUMERICAL DATA
ORGANIC COMPOUNDS
PERTURBATION THEORY
THEORETICAL DATA