A study of the anharmonic effects on the vibrational spectra of a realistic retinal chromophore model.
Ab initio and vibrational self-consistent field (VSCF) computations are used to investigate the vibrational normal coordinates of the protonated Schiff base (PSB) 4-cis-gamma,eta-dimethyl-C9H9 NH2+. The ground and the first excited states are investigated. Both harmonic and anharmonic frequencies for the first three overtones of the ground and first excited states are reported. Special attention is payed to the discussion of the normal coordinates modes that involve the central C=C bond which plays a significant role in the isomerization process.
Morari
C
C
INCDTIM, Molecular Physics, P.O. BOX 700, Cluj Napoca, R-400293, str. Donath 71-103, Romania. cristim@130.itim-cj.ro
Bogdan
Diana
D
D000818:Animals; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D007093:Imidazoles / Q000737:chemistry*; D008027:Light; D008958:Models, Molecular; D015233:Models, Statistical; D011687:Purines / Q000737:chemistry*; D012160:Retina / Q000378:metabolism*; D012545:Schiff Bases; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration
C438613:8-ethyl-4-methyl-2-phenyl-4,5,7,8-tetrahydro-1H-imidazo(2,1-i)purin-5-one; D007093:Imidazoles; D011687:Purines; D012545:Schiff Bases; D002244:Carbon