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Electronic structure of dipole-bound anions

Gutowski, M and Jordan, KD and Skurski, P (1998) Electronic structure of dipole-bound anions. Journal of Physical Chemistry A, 102 (15). 2624 - 2633. ISSN 1089-5639

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Abstract

Dipole-bound anionic states of HCN, (HF)2, CH3CN, C3H2, C4H2, C5H2, and stretched CH3F are studied using extended one-electron basis sets at the coupled cluster level of theory with single, double, and noniterative triple excitations (CCSD(T)). Orbital relaxation and electron correctation corrections to the Koopmans' theorem prediction of electron binding energy arc analyed, and a physical interpretation of low-order corrections is proposed. It is demonstrated that the second-order dispersion interaction between the loosely bound electron and the electrons of the neutral host should be included into physical models of dipole-bound anions. Higher-order electron correlation corrections are also found to be important, and a slow convergence of the Møller-Plesset series for electron binding energies is documented. Modifications of the potential energy surfaces of the above polar molecules upon electron attachment are studied at the second-order Møller-Plesset level, and Franck - Condon factors for the anion/neutral pairs are calculated. It is predicted that photoelectron spectra of the dipole-bound anions of C4H2 and C5H2 should display vibrational structure.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Gutowski, M
Jordan, KDjordan@pitt.eduJORDAN
Skurski, P
Date: 9 April 1998
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 102
Number: 15
Page Range: 2624 - 2633
DOI or Unique Handle: 10.1021/jp980123u
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
Date Deposited: 28 Mar 2013 16:23
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17842

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