Bi-dipole-bound anions
نویسندگان
چکیده
The possibility of electron binding by a molecule with two polar ends, each of which is capable of electron binding, is studied using electronic structure methods. The destabilizing effects of each dipole on the ability of the other dipole to bind an electron as well as the through-bond splitting between the g and u anion states are examined. In addition, the ability of the two polar ends to bind two electrons, one to each end, is investigated. Numerical results are presented for the anions of (HCN)n . . . HCCH . . . (NCH)n (n 5 2–4) and for the corresponding n 5 2 dianion. (Int J Mass Spectrom 201 (2000) 245–252) © 2000 Elsevier Science B.V.
منابع مشابه
Ab initio electronic structure of thymine anions.
Dipole-bound and valence-bound anions of thymine were characterised by means of state-of-the-art ab initio calculations. The dipole-bound anion of thymine is both vertically and adiabatically stable with adiabatic electron affinity of 51 meV. The valence-bound anion is also adiabatically stable, albeit only marginally. Its vertical stability of 501 meV is, however, higher than that of the dipol...
متن کاملCommunication: Observation of dipole-bound state and high-resolution photoelectron imaging of cold acetate anions.
We report the observation of a dipole-bound state and a high-resolution photoelectron imaging study of cryogenically cooled acetate anions (CH3COO(-)). Both high-resolution non-resonant and resonant photoelectron spectra via the dipole-bound state of CH3COO(-) are obtained. The binding energy of the dipole-bound state relative to the detachment threshold is determined to be 53 ± 8 cm(-1). The e...
متن کاملValence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces.
The potential energy surfaces of the neutral and anionic thymine-water complexes are investigated using high-level ab initio calculations. Both dipole-bound (DB) and valence-bound (VB) anionic forms are considered. Four minima and three first-order stationary points are located, and binding energies are computed. All minima, for both anions, are found to be vertically and adiabatically stable. ...
متن کاملDispersion Stabilization of Solvated Electrons and Dipole-Bound Anions
It has long been assumed that stability of “solvated electrons” and dipole-bound anions results primarily from the static Coulomb interaction of an excess electron with charge distribution of the neutral molecular host. Our results indicate, however, that the dispersion interaction between the loosely bound electron and the neutral molecular host is as important as the static Coulomb stabilizat...
متن کاملTheoretical prediction of new dipole-bound singlet states for anions of interstellar interest.
Anions that exhibit dipole-bound singlet states have been proposed as a potential class of molecules that may be identified in the interstellar medium. Using high-level coupled cluster theory, we have computed the dipole moments, electron binding energies, and excited states of 14 neutral radicals and their corresponding closed-shell anions. We have calibrated our methods against experimental d...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2000