Temporal electronic structure of non-resonant Raman excited virtual state of P-nitroaniline by 514 nm excitation via bond polarisabilities

doi:10.1088/1674-1056/19/11/113201

Abstract We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al. in 1987 (Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300). The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state. At the initial moment by the 514.5 nm excitation, the tendency of the excited electrons (mapped out by the bond polarisabilities) is to spread to the molecular periphery, and the electronic structure of the Raman virtual state is close to the pseudo-quinonoidic state. When the final stage of relaxation is approached, the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core, the phenyl ring. The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation.

Keywords: Raman excited virtual state bond polarisabilities relaxation

Received: 08 February 2010
Revised: 12 March 2010
Accepted manuscript online:

PACS:	71.20.Rv	(Polymers and organic compounds)
	78.30.Jw	(Organic compounds, polymers)

Fund: Project supported by the Natural Science Foundation of Beijing, China (Grant No. 2082006), the National Natural Science Foundation of China (Grant No. 20773073), the Key Grant Project of Chinese Ministry of Education (Grant No. 306020), and the Special Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20060003050).

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Wang Pei-Jie(王培杰), Fang Yan(方炎), and Wu Guo-Zhen(吴国祯) Temporal electronic structure of non-resonant Raman excited virtual state of P-nitroaniline by 514 nm excitation via bond polarisabilities 2010 Chin. Phys. B 19 113201

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Temporal electronic structure of non-resonant Raman excited virtual state of P-nitroaniline by 514 nm excitation via bond polarisabilities

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