Diabatic representation of the Ã2A1[Btilde]2B2 conical intersection in NH2
作者： Carlo Petrongolo , Gerhard Hirsch , Robert J. Buenker
DOI: 10.1080/00268979000101381
关键词: Quadrupole 、 Adiabatic process 、 Quantum mechanics 、 Diabatic 、 Configuration interaction 、 Intersection 、 Dipole 、 Chemistry 、 Computational chemistry 、 Conical intersection 、 Adiabatic theorem
摘要: We report large-scale MRD-CI calculations of the adiabatic and diabatic electronic energies, dipole quadrupole electric moments, first- second-derivative vibronic couplings for A2A1 [Btilde]2B2 states NH2 in region their conical intersection. The representation has been obtained by transforming one under condition that a component equal diagonal matrix elements basis. transformation removes singularities terms at intersection locus gives smooth small coupling negligible between states.
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sci-hub.se 参考文章(13)
Byron H. Lengsfield, David R. Yarkony, On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions using analytic derivative methods. III. Second derivative terms Journal of Chemical Physics. ,vol. 84, pp. 348- 353 ,(1986) , 10.1063/1.450144
Robert J. Buenker, Robin A. Phillips, Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells Journal of Molecular Structure-theochem. ,vol. 123, pp. 291- 300 ,(1985) , 10.1016/0166-1280(85)80172-X
Carlo Petrongolo, Robert J. Buenker, Sigrid D. Peyerimhoff, Potential surfaces and vibronic coupling for the conical intersection of the Ã2A1 and B̃2B2 states of NH2 Chemical Physics Letters. ,vol. 115, pp. 249- 252 ,(1985) , 10.1016/0009-2614(85)80023-3
M. Terao, C. Harel, A. Salin, R. J. Allan, Theoretical study of single-electron capture in He2+ —H− collision European Physical Journal D. ,vol. 7, pp. 319- 332 ,(1988) , 10.1007/BF01439802
Michael Baer, Electronic non-adiabatic transitions derivation of the general adiabatic-diabatic transformation matrix Molecular Physics. ,vol. 40, pp. 1011- 1013 ,(1980) , 10.1080/00268978000102091
A Macias, A Riera, Calculation of diabatic states from molecular properties Journal of Physics B. ,vol. 11, ,(1978) , 10.1088/0022-3700/11/16/003
Dominique Dehareng, Xavier Chapuisat, Jean‐Claude Lorquet, Claudine Galloy, Gheorghe Raseev, Dynamical study of nonadiabatic unimolecular reactions: The conical intersection between the B̃ 2B2 and à 2A1 states of H2O+ The Journal of Chemical Physics. ,vol. 78, pp. 1246- 1264 ,(1983) , 10.1063/1.444862
C. Alden Mead, Donald G. Truhlar, Conditions for the definition of a strictly diabatic electronic basis for molecular systems The Journal of Chemical Physics. ,vol. 77, pp. 6090- 6098 ,(1982) , 10.1063/1.443853
Carlo Petrongolo, Robert J. Buenker, Sigrid D. Peyerimhoff, Nonadiabatic treatment of the intensity distribution in the V–N bands of ethylene Journal of Chemical Physics. ,vol. 76, pp. 3655- 3667 ,(1982) , 10.1063/1.443403
Hans‐Joachim Werner, Wilfried Meyer, MCSCF study of the avoided curve crossing of the two lowest 1Σ+ states of LiF Journal of Chemical Physics. ,vol. 74, pp. 5802- 5807 ,(1981) , 10.1063/1.440893