THEORETICAL-STUDY OF SN2 REACTIONS - ABINITIO COMPUTATIONS ON HF AND CI LEVEL

[1] STRUCTURE AND BONDING IN DINITROGEN TETROXIDE (N2O4) [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (25) : 7615 - 7620

[2] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[3] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234

[4] DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS [J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 275 - 287

[5] AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254

[6] INFLUENCE OF ELECTRON CORRELATION ON REACTION ENERGIES - DIMERIZATION ENERGIES OF BH3 AND LIH [J]. THEORETICA CHIMICA ACTA, 1974, 35 (01): : 59 - 68

[7] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM [J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) : 455 - 463

[8] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J]. THEORETICA CHIMICA ACTA, 1974, 33 (02): : 157 - 167

[9] HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2 [J]. CHEMICAL PHYSICS LETTERS, 1972, 17 (01) : 49 - 52

[10] INTERPRETATION OF CHARGE AND ENERGY CHANGES IN 2 NUCLEOPHILIC DISPLACEMENT REACTIONS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (23) : 7715 - 7721

[1] STRUCTURE AND BONDING IN DINITROGEN TETROXIDE (N2O4) [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (25) : 7615 - 7620

[2] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638

[3] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234

[4] DIRECT DETERMINATION OF PAIR NATURAL ORBITALS - NEW METHOD TO SOLVE MULTI-CONFIGURATION HARTREE-FOCK PROBLEM FOR 2-ELECTRON WAVE-FUNCTIONS [J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 275 - 287

[5] AHLRICHS R, 1975, J CHEM PHYS, V63, P4685, DOI 10.1063/1.431254

[6] INFLUENCE OF ELECTRON CORRELATION ON REACTION ENERGIES - DIMERIZATION ENERGIES OF BH3 AND LIH [J]. THEORETICA CHIMICA ACTA, 1974, 35 (01): : 59 - 68

[7] PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM [J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (01) : 455 - 463

[8] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J]. THEORETICA CHIMICA ACTA, 1974, 33 (02): : 157 - 167

[9] HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2 [J]. CHEMICAL PHYSICS LETTERS, 1972, 17 (01) : 49 - 52

[10] INTERPRETATION OF CHARGE AND ENERGY CHANGES IN 2 NUCLEOPHILIC DISPLACEMENT REACTIONS [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (23) : 7715 - 7721