ATOM	Laxb	Layb	Bbc	Bac
Cg	-0.1698	0.0	-0.5397	0.0
Cd1	-0.3394	0.2906	-1.0794	0.9348
Cd2	-0.3394	-0.2096	-1.0794	-0.9348
Ce1	0.3394	0.2906	1.0794	0.9348
Ce2	0.3394	-0.2906	1.0794	-0.9348
Cz	0.1698	0.0	0.5397	0.0

^a Monopole positions are at the atomic centers. The monopole charges given here are in units of 10^-10 esu. Transitions between the B_a and B_b states are forbidden.

^b The L_a band of benzene, the model we use for Phe, is electrically forbidden. The observed intensity is due to vibronic borrowing from the fully allowed B band. The monopoles L_a monopoles given here are proportional to those for the B bands, with a scaling factor that yields the observed L_a intensity. (N. Sreerama et al., Lectures and Posters, 4th Intl. Conf. CD, Bochum, Germany, 1991, pp. 186-201.) There are no matrix elements connecting the two L_a vibronic components.

^c Derived by symmetry for two degenerate components with a total oscillator strength of 1.03 at 185 nm (benzene data: J. N. Murrell, The Theory of the Electronic Spectra of Organic Molecules, Methuen, London, 1963, p. 127; toluene data: M. B. Robin, Higher Excited States of Polyatomic Molecules, vol. II, Academic Press, New York, 1975, p. 228).

Transition	E (eV)b	Ñx (A-1)b	Ñy (A-1)b	(r x Ñ)z (BM)	Bandwidth (nm)
Lax	5.9041	0.2258	0.0	0.0	8.2
Lay	5.9041	0.0	0.2258	0.0	8.2
Bb	6.7019	0.8242	0.0	0.0	6.8
Ba	6.7019	0.0	0.8242	0.0	6.8

^a Because of the plane of symmetry, the z-component of the Ñ matrix element and the x, y components of the (r x Ñ) matrix element are zero. The x-axis axis of the phenyl ring runs from C_g toward C_z. The y-axis is perpendicular to this and in-plane with the positive direction running from C_d2 to C_d1. The origin is at the center of the ring.

^b See footnotes ^b,c for previous Table.