作者: Ken R. F. Somers , Arnout Ceulemans
DOI: 10.1021/JP049648E
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摘要: The paper presents a computational study of the ground and excited states 3-methylindole. ground-state geometry is optimized using DFT B3LYP potential in conjunction with 6-31+G(d) basis set. In addition first second singlet are optimized, for time, CASSCF method an ANO−S results compared experiment experimental theoretical literature data parent indole. calculated excitations agreement absorption data. comparison also shows that 3-methylindole relaxation excited-state terminates avoided crossing. relaxed state therefore mixed 1La/1Lb nature. interaction water examined, revealing three stable chromophore−water complexes. calculations extended to more chromophore−(water)2 excitation energies these complexes cal...