ASSIGNMENT OF SOME PROMINENT FEATURES IN THE EXPERIMENTAL K-SHELL EXCITATION SPECTRUM OF METHANE BY MEANS OF CI CALCULATIONS

被引:17
作者
KOCH, A [1 ]
PEYERIMHOFF, SD [1 ]
机构
[1] UNIV BONN,INST PHYS & THEORET CHEM,WEGELERSTR 12,W-5300 BONN,GERMANY
关键词
D O I
10.1016/0009-2614(92)85917-Y
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
Term values and dipole transition probabilities of the vertical electronic transitions to low-lying K-shell excited states of methane which have recently been calculated by the configuration interaction method are compared to a well-resolved experimental K-shell excitation spectrum published by Tronc et al. In contrast to previous theoretical studies our calculation procedure accounts for a large amount of the electron correlation. The calculated vertical transitions are in good accordance with some prominent features of the experimental spectrum. A new assignment is proposed for the feature at 288.70 eV excitation energy in the experimental spectrum.
引用
收藏
页码:104 / 108
页数:5
相关论文
共 13 条
[1]  
ASPLUND L, 1985, J PHYS B ATOM MOL PH, V18, P1539
[2]   THRESHOLD REGION OF METHANE CARBON K-ABSORPTION SPECTRUM [J].
BAGUS, PS ;
KRAUSS, M ;
LAVILLA, RE .
CHEMICAL PHYSICS LETTERS, 1973, 23 (01) :13-17
[3]   INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].
BUENKER, RJ ;
PEYERIMH.SD .
THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58
[4]   ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].
BUENKER, RJ ;
PEYERIMHOFF, SD .
THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228
[5]   COMPUTATION OF SOFT-X-RAY TRANSITIONS IN GASEOUS CH4 AND NEON [J].
DEUTSCH, PW ;
KUNZ, AB .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (10) :4069-4073
[6]   ANHARMONIC-FORCE FIELD AND EQUILIBRIUM STRUCTURE OF METHANE [J].
GRAY, DL ;
ROBIETTE, AG .
MOLECULAR PHYSICS, 1979, 37 (06) :1901-1920
[7]   APPLICATION OF THE (Z+1)-CORE ANALOGY MODEL TO TETRAHEDRAL COMPOUNDS OF 1ST-ROW AND 2ND-ROW ELEMENTS [J].
KOCH, A ;
NESTMANN, BM ;
PEYERIMHOFF, SD .
CHEMICAL PHYSICS, 1992, 161 (1-2) :169-187
[8]  
Koch A., UNPUB
[9]   STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .21. CORRELATION ENERGY CORRECTIONS AS A FUNCTIONAL OF HARTREE-FOCK DENSITY AND ITS APPLICATION TO HYDRIDES OF SECOND ROW ATOMS [J].
LIE, GC ;
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (04) :1275-1287
[10]  
LIE GC, 1985, HDB GAUSSIAN BASIS S, P262