CORRELATION ENERGIES IN OPEN-SHELL SYSTEMS - COMPARISON OF CEPA, PNO-CI AND PERTURBATION TREATMENTS BASED ON THE RESTRICTED ROOTHAAN-HARTREE-FOCK FORMALISM

被引:15
作者
CARSKY, P
HUBAC, I
STAEMMLER, V
机构
[1] COMENIUS UNIV, FAC MATH & PHYS, DEPT BIOPHYS, CS-81631 BRATISLAVA, CZECHOSLOVAKIA
[2] RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
来源
THEORETICA CHIMICA ACTA | 1982年 / 60卷 / 05期
关键词
D O I
10.1007/BF00548697
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:445 / 450
页数:6
相关论文
共 26 条
[1]   MANY-BODY PERTURBATION CALCULATIONS AND COUPLED ELECTRON PAIR MODELS [J].
AHLRICHS, R .
COMPUTER PHYSICS COMMUNICATIONS, 1979, 17 (1-2) :31-45
[3]   POTENTIAL-ENERGY SURFACE INCLUDING ELECTRON CORRELATION FOR F+H2-]FH+H - REFINED LINEAR SURFACE [J].
BENDER, CF ;
SCHAEFER, HF ;
PEARSON, PK ;
ONEIL, SV .
SCIENCE, 1972, 176 (4042) :1412-&
[4]   CRITICAL TEST OF SEMIEMPIRICAL FH2 POTENTIAL-ENERGY SURFACES - BARRIER HEIGHT FOR H + FH HF + H [J].
BENDER, CF ;
GARRISON, BJ ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (03) :1188-1190
[5]   SADDLE POINT GEOMETRY AND BARRIER HEIGHT FOR H+F2-]HF+F [J].
BENDER, CF ;
BAUSCHLICHER, CW ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (09) :3707-3708
[6]   PNO-CEPA CALCULATION OF COLLINEAR POTENTIAL-ENERGY BARRIERS FOR THERMONEUTRAL EXCHANGE-REACTIONS [J].
BOTSCHWINA, P ;
MEYER, W .
CHEMICAL PHYSICS, 1977, 20 (01) :43-52
[7]  
BOTSCHWINA P, 1979, MICROSYMPOSIUM QUANT
[8]   MANY-BODY RAYLEIGH-SCHRODINGER PERTURBATION CALCULATIONS OF THE CORRELATION-ENERGY OF OPEN-SHELL MOLECULES IN THE RESTRICTED ROOTHAAN-HARTREE-FOCK FORMALISM - APPLICATION TO HEATS OF REACTION AND ENERGIES OF ACTIVATION [J].
CARSKY, P ;
ZAHRADNIK, R ;
HUBAC, I ;
URBAN, M ;
KELLO, V .
THEORETICA CHIMICA ACTA, 1980, 56 (04) :315-328
[9]   RAMAN APPARATUS USING LASER EXCITATION AND POLARIZATION MEASUREMENTS . ROTATIONAL SPECTRUM OF FLUORINE [J].
CLAASSEN, HH ;
SELIG, H ;
SHAMIR, J .
APPLIED SPECTROSCOPY, 1969, 23 (01) :8-&