MOLECULAR QUANTUM-MECHANICS - WHAT NOW AND WHERE NEXT

[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] ABINITIO CALCULATION OF AMINE OUT-OF-PLANE ANGLES [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (01) : 46 - 55

[3] DAI Y, 1984, J MOL STRUC-THEOCHEM, V109, P127

[4] ROTATION-VIBRATION SPECTRA OF DIATOMIC AND SIMPLE POLYATOMIC MOLECULES WITH LONG ABSORBING PATHS .9. THE SPECTRA OF THE HCN AND DCN MOLECULES FROM 2.5-MU TO 0.5-MU [J]. JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (03) : 448 - 458

[5] THE COMPUTED FORCE-CONSTANTS AND VIBRATIONAL-SPECTRA OF CUBANE [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1984, 103 (02) : 268 - 280

[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, UNPUB VIBRATIONAL SP, V13

[8] CH BOND LENGTH VARIATIONS DUE TO THE INTRAMOLECULAR ENVIRONMENT - A COMPARISON OF THE RESULTS OBTAINED BY THE METHOD OF ISOLATED CH STRETCHING FREQUENCIES AND BY ABINITIO GRADIENT CALCULATIONS [J]. JOURNAL OF MOLECULAR STRUCTURE, 1984, 116 (3-4) : 313 - 330

[9] NIU Z, MOL PHYS

[10] THEORETICAL PREDICTION OF VIBRATIONAL-SPECTRA .1. THE INPLANE FORCE-FIELD AND VIBRATIONAL-SPECTRA OF PYRIDINE [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (10) : 2765 - 2769

[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] ABINITIO CALCULATION OF AMINE OUT-OF-PLANE ANGLES [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (01) : 46 - 55

[3] DAI Y, 1984, J MOL STRUC-THEOCHEM, V109, P127

[4] ROTATION-VIBRATION SPECTRA OF DIATOMIC AND SIMPLE POLYATOMIC MOLECULES WITH LONG ABSORBING PATHS .9. THE SPECTRA OF THE HCN AND DCN MOLECULES FROM 2.5-MU TO 0.5-MU [J]. JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (03) : 448 - 458

[5] THE COMPUTED FORCE-CONSTANTS AND VIBRATIONAL-SPECTRA OF CUBANE [J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1984, 103 (02) : 268 - 280

[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, UNPUB VIBRATIONAL SP, V13

[8] CH BOND LENGTH VARIATIONS DUE TO THE INTRAMOLECULAR ENVIRONMENT - A COMPARISON OF THE RESULTS OBTAINED BY THE METHOD OF ISOLATED CH STRETCHING FREQUENCIES AND BY ABINITIO GRADIENT CALCULATIONS [J]. JOURNAL OF MOLECULAR STRUCTURE, 1984, 116 (3-4) : 313 - 330

[9] NIU Z, MOL PHYS

[10] THEORETICAL PREDICTION OF VIBRATIONAL-SPECTRA .1. THE INPLANE FORCE-FIELD AND VIBRATIONAL-SPECTRA OF PYRIDINE [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (10) : 2765 - 2769