APPROXIMATELY DIABATIC STATES - A RELATION BETWEEN EFFECTIVE HAMILTONIAN TECHNIQUES AND EXPLICIT CANCELLATION OF THE DERIVATIVE COUPLING

被引:96
作者
GADEA, FX
PELISSIER, M
机构
[1] UNIV PARIS 11,CHIM THEOR LAB,CNRS,UNITE 504,BATIMENT 490,F-91405 ORSAY,FRANCE
[2] UNIV TOULOUSE 3,PHYS QUANT LAB,CNRS,UNITE 505,F-31062 TOULOUSE,FRANCE
关键词
D O I
10.1063/1.459554
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The identification of specific electronic structures that do not interchange with varying geometry is related to the problem of finding a set of approximately diabatic states. We propose a new transformation to identify such structures from one nuclear configuration to another one. This transformation, used in previously proposed schemes to construct nearly diabatic states, improves the efficiency of these procedures which can be related to the methods minimizing explicitly the nonadiabatic coupling. © 1990 American Institute of Physics.
引用
收藏
页码:545 / 551
页数:7
相关论文
共 42 条
[21]  
KOPPEL H, 1984, ADV CHEM PHYS, V57, P59
[22]   MOLECULAR STUDY OF H+-KR COLLISIONAL SYSTEM [J].
KUBACH, C ;
SIDIS, V .
PHYSICAL REVIEW A, 1976, 14 (01) :152-161
[23]  
LEVY B, 1982, CURRENT ASPECTS QUAN, P127
[24]  
LEVY B, 1981, SPECTRAL LINE SHAPES, P615
[25]  
Lowdin P.-O., 1970, ADV QUANTUM CHEM, V5, P185, DOI DOI 10.1016/S0065-3276(08)60339-1
[26]   CALCULATION OF DIABATIC STATES FROM MOLECULAR-PROPERTIES [J].
MACIAS, A ;
RIERA, A .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1978, 11 (16) :L489-L492
[27]   THE CASSCF STATE INTERACTION METHOD [J].
MALMQVIST, PA ;
ROOS, BO .
CHEMICAL PHYSICS LETTERS, 1989, 155 (02) :189-194
[28]   CONDITIONS FOR THE DEFINITION OF A STRICTLY DIABATIC ELECTRONIC BASIS FOR MOLECULAR-SYSTEMS [J].
MEAD, CA ;
TRUHLAR, DG .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (12) :6090-6098
[29]  
NIKITIN EE, 1974, THEORY ELEMENTARY AT
[30]  
O'Malley T. F., 1971, ADV ATOM MOL PHYS, V7, P223