ELECTRONIC-STRUCTURE OF PH3 - EFFECT OF BASIS SET AND CORRELATION ON THE INVERSION BARRIER

[1] 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

[2] BASIS SET AND ELECTRON CORRELATION EFFECTS ON TOTAL ELECTRON-DENSITY IN H2O, H2S, AND BH [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) : 732 - 739

[3] BURRUS CA, 1954, PHYS REV, V95, P700

[4] CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939

[5] IS FORMAMIDE PLANAR OR NONPLANAR [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (08) : 2233 - 2234

[6] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) : 2686 - &

[7] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 249 - 274

[8] INVERSION BARRIERS OF ASH3 AND SEH3+ [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (18) : 6101 - 6103

[9] GEOMETRY AND INVERSION BARRIER OF THE SULFONIUM ION SH3+ - DEPENDENCE ON BASIS SET [J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (07) : 2860 - 2863

[10] DYKSTRA CE, 1977, J CHEM PHYS, V67, P4071, DOI 10.1063/1.435382

[1] 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

[2] BASIS SET AND ELECTRON CORRELATION EFFECTS ON TOTAL ELECTRON-DENSITY IN H2O, H2S, AND BH [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) : 732 - 739

[3] BURRUS CA, 1954, PHYS REV, V95, P700

[4] CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939

[5] IS FORMAMIDE PLANAR OR NONPLANAR [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (08) : 2233 - 2234

[6] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS [J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) : 2686 - &

[7] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J]. THEORETICA CHIMICA ACTA, 1975, 36 (04): : 249 - 274

[8] INVERSION BARRIERS OF ASH3 AND SEH3+ [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (18) : 6101 - 6103

[9] GEOMETRY AND INVERSION BARRIER OF THE SULFONIUM ION SH3+ - DEPENDENCE ON BASIS SET [J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (07) : 2860 - 2863

[10] DYKSTRA CE, 1977, J CHEM PHYS, V67, P4071, DOI 10.1063/1.435382