COMPROMISE ORBITAL CALCULATIONS BY AN IMPROVED MC-GBT APPROACH - CORE EXCITED-STATES OF HF

被引:9
作者
CHANG, TC
HSUE, CS
RUTTINK, PA
SCHWARZ, WHE
机构
[1] UNIV GESAMTHSCH SIEGEN,THEORET CHEM GRP,D-5900 SIEGEN 21,FED REP GER
[2] NATL CHENG KUNG UNIV,DEPT CHEM,TAINAN,TAIWAN
[3] NATL TSINGHUA UNIV,DEPT PHYS,HSINCHU 300,TAIWAN
[4] STATE UNIV UTRECHT,DEPT THEORET CHEM,UTRECHT,NETHERLANDS
关键词
D O I
10.1016/0301-0104(85)87005-1
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:405 / 418
页数:14
相关论文
共 73 条
[51]   OPTIMIZATION OF MCSCF FUNCTIONS BY APPLICATION OF GENERALIZED BRILLOUIN THEOREM - LIH2 POTENTIAL-ENERGY SURFACE [J].
RUTTINK, PJA ;
VANLENTHE, JH .
THEORETICA CHIMICA ACTA, 1977, 44 (02) :97-107
[52]   AVOIDED SURFACE CROSSINGS [J].
SALEM, L ;
LEFORESTIER, C ;
SEGAL, G ;
WETMORE, R .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (03) :479-487
[53]  
SCHIRMER J, 1982, PHYS REV A, V26, P2396
[54]   IDENTIFICATIONS OF AUGER-SPECTRA FROM 2-MEV FOIL-EXCITED CARBON-IONS [J].
SCHNEIDER, D ;
BRUCH, R ;
SCHWARZ, WHE ;
CHANG, TC ;
MOORE, CF .
PHYSICAL REVIEW A, 1977, 15 (03) :926-934
[55]  
SCHNEIDER D, 1981, PHYS REV A, V24, P122
[57]   USE OF Z+1-CORE ANALOGY MODEL - EXAMPLES FROM CORE-EXCITATION SPECTRA OF CO2 AND N2O [J].
SCHWARZ, WHE ;
BUENKER, RJ .
CHEMICAL PHYSICS, 1976, 13 (02) :153-160
[58]   INTERPRETATION OF CORE ELECTRON EXCITATION-SPECTRA OF HYDRIDE MOLECULES AND PROPERTIES OF HYDRIDE RADICALS [J].
SCHWARZ, WHE .
CHEMICAL PHYSICS, 1975, 11 (02) :217-228
[59]   X-RAY ABSORPTION SPECTROSCOPY ON FREE MOLECULES [J].
SCHWARZ, WHE .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1974, 13 (07) :454-465
[60]   CORE-ELECTRON EXCITATION IN NO2 [J].
SCHWARZ, WHE ;
CHANG, TC ;
CONNERADE, JP .
CHEMICAL PHYSICS LETTERS, 1977, 49 (02) :207-212