PHOTODISSOCIATION OF THE HCO+ ION

Citation
A. Koch et al., PHOTODISSOCIATION OF THE HCO+ ION, Berichte der Bunsengesellschaft fur Physikalische Chemie, 99(3), 1995, pp. 393-401
Citations number
38
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
ISSN journal
00059021 → ACNP
Volume
99
Issue
3
Year of publication
1995
Pages
393 - 401
Database
ISI
SICI code
0005-9021(1995)99:3<393:POTHI>2.0.ZU;2-2
Abstract
Ab initio MRD-CI calculations are presented for the photodissociation of the HCO+ ion, which plays an important role in the chemistry in int erstellar space and in combustion flames. One-dimensional potential en ergy curves along the C-H bond length coordinate are presented for the lowest eight electronic singlet states. The calculations show that th e 1(1) Pi stale is the lowest excited state through which dissociation is possible and which can be reached by dipole-allowed transitions. T he photodissociation dynamics on the 1(1) Pi potential and through the higher-lying 2 and 3(1) Sigma(+) slates are studied in the one-dimens ional approximation, using a time-independent quantum mechanical treat ment. The geometry dependence of the electric dipole transition moment is taken into account.