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The photodissociation of hydrogen iodide: Is it adiabatic?
Author(s) -
Brown Alex
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21414
Subject(s) - photodissociation , adiabatic process , chemistry , ab initio , halogen , context (archaeology) , wave packet , hydrogen iodide , atomic physics , ab initio quantum chemistry methods , molecule , hydrogen , molecular physics , physics , quantum mechanics , photochemistry , paleontology , alkyl , organic chemistry , biology
The assumption that the photodissociation of HI proceeds adiabatically is re‐examined in the context of recently calculated alignment parameters, a 0 (2) (⟂), for the ground state halogen atoms resulting from photodissociation of the analogous HCl and HBr molecules. The a 0 (2) (⟂) alignment parameters for HCl, HBr, and HI are determined from time‐dependent quantum mechanical wave packet calculations based on the best available ab initio electronic structure for each molecule. The experimental measurement of the alignment of the I( 2 P 3/2 ) atoms is proposed as a stringent test of whether the photodissociation is adiabatic or involves non‐adiabatic coupling of the A 1 Π 1 and a 3 Π 1 electronic states. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007