MOLECULAR APPLICATIONS OF OPEN-SHELL COUPLED CLUSTER THEORY FOR ENERGY DIFFERENCE CALCULATIONS - IONIZATION AND AUGER-SPECTRA OF F2

被引:52
作者
SINHA, D [1 ]
MUKHOPADHYAY, SK [1 ]
PRASAD, MD [1 ]
MUKHERJEE, D [1 ]
机构
[1] INDIAN ASSOC CULTIVAT SCI,DEPT PHYS CHEM,THEORY GRP,CALCUTTA 700032,W BENGAL,INDIA
关键词
D O I
10.1016/0009-2614(86)87051-8
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
引用
收藏
页码:213 / 217
页数:5
相关论文
共 61 条
[1]   APPLICATION OF LINEAR RESPONSE FUNCTION-THEORY IN A COUPLED-CLUSTER FRAMEWORK CALCULATION OF PI-PI-STAR SINGLET EXCITATION-ENERGIES OF CONJUGATED SYSTEMS [J].
ADNAN, SSZ ;
BHATTACHARYA, S ;
MUKHERJEE, D .
MOLECULAR PHYSICS, 1980, 39 (02) :519-524
[2]  
ADNAN SSZ, 1982, CHEM PHYS LETT, V85, P204, DOI 10.1016/0009-2614(82)80333-3
[3]   A TEST OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY ON BE(S1)+H-2(X1-SIGMA-G+)-]BEH2(1A1) [J].
BANERJEE, A ;
SIMONS, J .
CHEMICAL PHYSICS, 1983, 81 (03) :297-302
[4]   MULTICONFIGURATION COUPLED-CLUSTER CALCULATIONS FOR EXCITED ELECTRONIC STATES - APPLICATIONS TO MODEL SYSTEMS [J].
BANERJEE, A ;
SIMONS, J .
CHEMICAL PHYSICS, 1984, 87 (02) :215-221
[5]   APPLICATIONS OF MULTICONFIGURATIONAL COUPLED-CLUSTER THEORY [J].
BANERJEE, A ;
SIMONS, J .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (09) :4548-4559
[6]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[7]   SOME COMMENTS ON THE PERFLUOROEFFECT .4. FLUORINE AND THE FLUORODERIVATIVES OF ACETYLENE AND DIACETYLENE STUDIED BY 30.4 NM HE(II) PHOTOELECTRON-SPECTROSCOPY [J].
BIERI, G ;
SCHMELZER, A ;
ASBRINK, L ;
JONSSON, M .
CHEMICAL PHYSICS, 1980, 49 (02) :213-224
[8]  
CIZEK J, 1966, J CHEM PHYS, V45, P256
[10]   A SPIN-ADAPTED LINEAR RESPONSE THEORY IN A COUPLED-CLUSTER FRAMEWORK FOR DIRECT CALCULATION OF SPIN-ALLOWED AND SPIN-FORBIDDEN TRANSITION ENERGIES [J].
GHOSH, S ;
MUKHERJEE, D ;
BHATTACHARYYA, SN .
CHEMICAL PHYSICS, 1982, 72 (1-2) :161-176