Pseudoparity propensity rules for vibronic perturbations in neutral alternant hydrocarbons》.pdf
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Pseudoparity propensity rules for vibronic perturbations in neutral alternant hydrocarbons》.pdf
Volume 13 1, number 4,5 CHEMICAL PHYSICS LETTERS 14 November 1986
PSEUDOPARITY PROPENSITY RULES FOR VIBRONIC PERTURBATIONS
IN NEUTRAL ALTERNANT HYDROCARBONS *
G. ORLANDI and F. ZERBETTO
Istituto Chimico “G. Gamician”, Unrversitb di Bologna, Bologna, Italy
Recewed 21 May 1986; in final form 10 August 1986
Pseudoparity propensity rules are derived for vibronic perturbations in planar hydrocarbons. The vibronic couplings be-
tween states of the same parity are strong and are caused predominantly by CC stretching modes. The couplings between
states of opposite parity are comparatively weak and are due preferably to CCC bending modes. These propensity rules are
supported both by theoretical calculations and by spectroscopic data.
1. Introduction perturbations between electronic states and have
examined their role in multiphoton electronic transi-
Alternant hydrocarbons possess special properties, tions. Defining with Moffitt [8] as odd (even) a per-
which have been analyzed extensively [ 1 ] . Well- turbation that can be represented in the atomic or-
known pairing relations between molecular orbitals bital (AO) basis by a matrix U in which U,, # 0 only
(MO) and between configurations hold both in the if r t s = odd (even), CSA [7] classified vibronic per-
Huck
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