Spectroscopy and photodissociation dynamics of H2O: Time‐dependent view
作者： Jinzhong Zhang , Dan G. Imre
DOI: 10.1063/1.456060
关键词:
摘要: We present a study of H2O photodissociation dynamics in the first excited state. The absorption and emission spectra are calculated quantum mechanically using time‐dependent wave packet propagation technique. state potential energy surface is obtained from ab initio data generated by Palma et al., while ground model Reimers Watts cast simple analytical form constructed fitting to infrared data. variation transition dipole moment taken into account an functional which adjusted fit low resolution experimental spectrum. spectrum very similar both one results with other methods. high for time shows excellent agreement recently measured Hudson co‐workers. Dynamics on states examined.
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(36)
Volker Staemmler, Amadeo Palma, CEPA calculations of potential energy surfaces for open-shell systems. Chemical Physics. ,vol. 93, pp. 63- 69 ,(1985) , 10.1016/0301-0104(85)85049-7
Jinzhong Zhang, Eric J. Heller, Daniel Huber, Dan G. Imre, David Tannor, CH2I2 photodissociation: Dynamical modeling Journal of Chemical Physics. ,vol. 89, pp. 3602- 3611 ,(1988) , 10.1063/1.454880
Jinzhong Zhang, Dan G. Imre, CH2I2 photodissociation: Emission spectrum at 355 nm Journal of Chemical Physics. ,vol. 89, pp. 309- 313 ,(1988) , 10.1063/1.455471
R.B. Gerber, R. Kosloff, Michael Berman, Time-dependent wavepacket calculations of molecular scattering from surfaces Computer Physics Reports. ,vol. 5, pp. 61- 113 ,(1986) , 10.1016/0167-7977(86)90024-9
Niels E. Henriksen, Jinzhong Zhang, Dan G. Imre, The first absorption band for H2O: Interpretation of the absorption spectrum using time dependent pictures Journal of Chemical Physics. ,vol. 89, pp. 5607- 5613 ,(1988) , 10.1063/1.455567
Z Bačić, D Watt, JC Light, None, A variational localized representation calculation of the vibrational levels of the water molecule up to 27 000 cm−1 Journal of Chemical Physics. ,vol. 89, pp. 947- 955 ,(1988) , 10.1063/1.455163
H. -t. Wang, W. S. Felps, S. P. McGlynn, Molecular Rydberg states. VII. Water Journal of Chemical Physics. ,vol. 67, pp. 2614- 2628 ,(1977) , 10.1063/1.435173
Jinzhong Zhang, Dan G. Imre, OH/OD bond breaking selectivity in hod photodissociation Chemical Physics Letters. ,vol. 149, pp. 233- 238 ,(1988) , 10.1016/0009-2614(88)85019-X
Edwin L. Sibert, James T. Hynes, William P. Reinhardt, Quantum mechanics of local mode ABA triatomic molecules The Journal of Chemical Physics. ,vol. 77, pp. 3595- 3604 ,(1982) , 10.1063/1.444261
Dan Imre, James L. Kinsey, Amitabha Sinha, John Krenos, Chemical dynamics studied by emission spectroscopy of dissociating molecules The Journal of Physical Chemistry. ,vol. 88, pp. 3956- 3964 ,(1984) , 10.1021/J150662A017