QUANTUM CHEMICAL CALCULATION OF FORCE-CONSTANTS AND VIBRATIONAL-SPECTRA

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391

[2] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES [J]. MOLECULAR PHYSICS, 1977, 34 (01) : 177 - 192

[3] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) : 4652 - 4653

[4] INFRARED CRYSTAL SPECTRA OF C2H4, C2D4, AND AS-C2H2D2 AND GENERAL HARMONIC FORCE FIELD OF ETHYLENE [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 45 (02) : 221 - 246

[5] Duncanand J.L., 1981, J MOL STRUCT, V76, P65

[6] PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J]. JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) : 275 - 280

[7] FOGARASI G, 1984, ANNU REV PHYS CHEM, V35, P191

[8] FOGARASI G, 1981, ACTA CHIM HUNG, V108, P55

[9] FOGARASI G, UNPUB

[10] ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL CORRELATED WAVEFUNCTIONS, INCLUDING A SOLUTION OF THE 1ST-ORDER COUPLED-PERTURBED CONFIGURATION-INTERACTION EQUATIONS [J]. CHEMICAL PHYSICS LETTERS, 1983, 102 (01) : 17 - 19

[1] APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J]. MOLECULAR PHYSICS, 1976, 31 (05) : 1377 - 1391

[2] APPLICATION OF SELF-CONSISTENT-FIELD ABINITIO CALCULATIONS TO ORGANIC-MOLECULES .5. ETHENE - GENERAL VALENCE FORCE-FIELD SCALED ON HARMONIC AND ANHARMONIC DATA, IR AND RAMAN INTENSITIES [J]. MOLECULAR PHYSICS, 1977, 34 (01) : 177 - 192

[3] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) : 4652 - 4653

[4] INFRARED CRYSTAL SPECTRA OF C2H4, C2D4, AND AS-C2H2D2 AND GENERAL HARMONIC FORCE FIELD OF ETHYLENE [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 45 (02) : 221 - 246

[5] Duncanand J.L., 1981, J MOL STRUCT, V76, P65

[6] PREDICTION OF VIBRATIONAL-SPECTRA BY CNDO-2 FORCE METHOD .3. IN-PLANE VIBRATIONS OF BENZENE [J]. JOURNAL OF MOLECULAR STRUCTURE, 1977, 39 (02) : 275 - 280

[7] FOGARASI G, 1984, ANNU REV PHYS CHEM, V35, P191

[8] FOGARASI G, 1981, ACTA CHIM HUNG, V108, P55

[9] FOGARASI G, UNPUB

[10] ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL CORRELATED WAVEFUNCTIONS, INCLUDING A SOLUTION OF THE 1ST-ORDER COUPLED-PERTURBED CONFIGURATION-INTERACTION EQUATIONS [J]. CHEMICAL PHYSICS LETTERS, 1983, 102 (01) : 17 - 19