AB-INITIO CALCULATIONS ON VALENCE-SHELL MOLECULAR-ORBITALS

被引:32
作者
HORN, M [1 ]
MURRELL, JN [1 ]
机构
[1] UNIV SUSSEX,SCH MOLEC SCI,BRIGHTON BN1 9QJ,ENGLAND
来源
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II | 1974年 / 70卷 / 05期
关键词
D O I
10.1039/f29747000769
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:769 / 778
页数:10
相关论文
共 11 条
[1]  
[Anonymous], ADVAN CHEM PHYS
[2]   SIMULATION OF INFLUENCE OF CORE ELECTRONS BY A PSEUDOPOTENTIAL .2. APPLICATIONS TO SOME MOLECULES WITH 2 AND 3 ATOMS [J].
BINGEL, WA ;
KOCH, RJ ;
KUTZELNIGG, W .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1969, 27 (1-4) :323-+
[3]  
KLIENER M, 1973, CHEM PHYS LETT, V19, P476
[4]  
KLIMENKO NM, 1969, J STRUCT CHEM, V10, P112
[6]   MINIMUM BASIS WAVEFUNCTIONS FOR WATER [J].
PITZER, RM ;
MERRIFIELD, DP .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (09) :4782-+
[7]   APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS [J].
POPLE, JA ;
SEGAL, GA .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3289-&
[8]   CALCULATION OF EQUILIBRIUM BOND LENGTHS BY CNDO METHOD [J].
SEGAL, GA .
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (05) :1876-&
[9]   SEMI-EMPIRICAL ALL VALENCE ELECTRONS SCF-MO-CNDO THEORY .3. ORBITAL ENERGIES AND IONIZATION POTENTIALS [J].
SICHEL, JM ;
WHITEHEA.MA .
THEORETICA CHIMICA ACTA, 1968, 11 (03) :239-+
[10]  
Siegbahn K., 1969, ESCA Applied to Free Molecules