Theoretical study on angular momentum polarization parameters, branching ratios, and anisotropy parameters of chlorine atoms from Photodissociation of Iodine Monochloride. Issue 3 (9th June 2012)

• Record Type: Journal Article
• Authors: Matsuoka, Takahide; Oonishi, Sayo; Yabushita, Satoshi; Nakai, Hiromi; Yoshizawa, Kazunari; Ando, Koji; Nakajima, Takahito; Brändas, Erkki J.
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 3(2013:Feb. 05)
• Page Start: 375
• Page End: 381
• Publication Date: 2012-06-09
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24203
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Low‐lying excited state potential energy curves (PECs), nonadiabatic coupling terms, and transition dipole moments of ICl have been obtained by a spin‐orbit configuration interaction method. The angular momentum polarization parameters of photofragments can be calculated from these properties of the molecule. The first‐rank parameter Im[a₁⁽¹⁾(//, ⟂)] of the ground state photofragment Cl(²P_3/2) in the first absorption band (490–560 nm) is very sensitive to the PECs of the low‐lying excited states, especially the A(1) and B(0⁺) states. The phase part of the calculated parameter Im[a₁⁽¹⁾(//, ⟂)] agrees well with experiment. We further clarify the characteristics of avoided crossing between the X(0⁺) and B(0⁺) states. We calculated the product fraction of Cl*(²P_1/2) and the anisotropy parameter β to demonstrate the effect of photoabsorption caused by the z(1) state, which supports a recent experimental analysis. © 2012 Wiley Periodicals, Inc.</p> </abstract>