Subject: RE: Absorption spectra from ZINDO/S

From: "Stavrev, Krassimir" <[email-masked]>
Date: Tue, 14 Oct 1997 14:22:39 -0400

Dear CCLers,

The Zindo/S defaults in HyperChem were set long time ago, in accordance
with the recommendations in the original papers by Ridley & Zerner, TCA
42 (1976) 223 and Bacon & Zerner TCA 53 (1979) 21.  We have not
performed studies on the influence of these factors on the electronic
spectroscopy;  we rather follow the original research of Dr. Zerner's
group at the University of Florida.  This strategy is outlined in bold
in the HyperChem manuals where the variances of these factors are also
discussed.

Currently, the pi-pi interaction factor default in HyperChem is set to
0.585; the 0.64 value is recommended for triplets' spectroscopy.  The
latest version of HyperChem 5.02, downloadable also as an evaluation
copy from www.hyper.com, utilizes this new default value.  For more
details, please see the July'97 discussion in the HyperChem newsgroup
archive at www.hyper.com/support.

Regards,
Krassimir  
---
Krassimir Stavrev, PhD, Director of Scientific Support
Hypercube, Inc.  Florida Science  and  Technology Park
1115  N.W.  4th Street  Gainesville,   Florida   32601
Voice: (352) 371-7744/(800)-960-1871 Fax: 352-371-3662