Nonadiabatic investigation of the V–N spectrum of ethylene in a new diabatic representation
Nonadiabatic investigation of the V–N spectrum of ethylene in a new diabatic representation
复制标题
以新的非绝热表示形式对乙烯 V-N 谱进行非绝热研究
DOI：
10.1063/1.444717
复制
发表时间：
1983
影响因子：
4.4
通讯作者：
S. Peyerimhoff
中科院分区：
文献类型：
--
作者：
C. Petrongolo;R. Buenker;S. Peyerimhoff
在一个新的非绝热表象中对乙烯的V-N谱进行了非绝热研究，该表象的特征在于通过在绝热-非绝热变换矩阵上施加对称性条件而获得的常数（一般不为零）单微分振动耦合。本文的结果与最近报道的绝热表象[C.彼得龙戈洛河J. J. D. Peyerimhoff，J.Chem.Phys.76，3655（1982）]，并表明绝热基比非绝热基更适合于这种跃迁的非绝热研究。在附录中，目前的处理扩展到多状态，多坐标问题。
A nonadiabatic investigation of the V–N spectrum of ethylene has been carried out in a new diabatic representation which is characterized by constant (different from zero, in general) single‐differentiated vibronic couplings which are obtained by imposing symmetry conditions on the adiabatic–diabatic transformation matrix. The present results agree very well with those recently reported in the adiabatic representation [C. Petrongolo, R. J. Buenker, and S. D. Peyerimhoff, J. Chem. Phys. 76, 3655 (1982)] and show that the adiabatic basis is better than the diabatic for a nonadiabatic study of this transition. In the Appendix, the present treatment is extended to a many‐state, many‐coordinate problem.