Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization -- Data Supplement - Supplemental Data -- Proceedings of the National Academy of Sciences

Supplementary material for González-Luque (2000) Proc. Natl. Acad. Sci. USA 97 (17), 9379-9384.

Table 4.
CASSCF NBO p-electrons distribution and NBO p-electrons charges (in parentheses) along the molecular backbone of the planar FC structure and planar SP structure of model 1 (basis set 6-31G*)

Planar FC Structure

	C₉	C₈	C₇	C₆	C₅	C₄	C₃	C₂	C₁	N
S ₀	.95 (.05)	1.02 (-.02)	.92 (.08)	1.04 (-.04)	.89 (.11)	1.08 (-.08)	.78 (.22)	1.14 (-.14)	.69 (.31)	1.51 (.49)
S ₁	.81 (.19)	.96 (.04)	.81 (.19)	.84 (.16)	1.00 (.00)	.89 (.11)	1.00 (.00)	1.05 (-.05)	.93 (.07)	1.69 (.31)
S ₂	.93 (.07)	1.00 (.00)	.92 (.08)	.99 (.01)	.89 (.11)	.97 (.03)	.94 (.06)	.93 (.07)	.88 (.12)	1.53 (.47)

Planar SP Structure

	C₉	C₈	C₇	C₆	C₅	C₄	C₃	C₂	C₁	N
S ₀	.92 (.08)	1.01 (-.01)	.88 (.12)	1.02 (-.02)	.88 (.12)	1.03 (-.03)	.81 (.19)	1.11 (-.11)	.76 (.24)	1.56 (.44)
S ₁	.81 (.19)	1.01 (-.01)	.78 (.22)	1.01 (-.01)	.89 (.11)	1.00 (.00)	.97 (.03)	1.01 (-.01)	.90 (.10)	1.62 (.38)
S ₂	.93 (.07)	1.01 (-.01)	.93 (.07)	.98 (.02)	.90 (.10)	.95 (.05)	.95 (.05)	.93 (.07)	.87 (.13)	1.52 (.48)

Twist 32°

	C₉	C₈	C₇	C₆	C₅	C₄	C₃	C₂	C₁	N
S ₀	0.83 (.17)	0.92 (.08)	0.72 (.28)	0.86 (.14)	0.69 (.31)	0.83 (.17)	0.62 (.38)	0.96 (.04)	0.76 (.24)	1.56 (.44)
S ₁	0.70 (.30)	0.92 (.08)	0.78 (.22)	0.94 (.06)	0.79 (.21)	0.91 (.09)	0.87 (.13)	0.88 (.12)	0.74 (.26)	1.62 (.38)

Single-root CAS-SCF has been used for S₀, S₁, and S₂ states. These values of the p-electrons distribution reflect the degree of occupancy of each C or N p-localized orbital.