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Semiempirical valence-electron calculations of excited state geometries and vibrational frequencies

✍ Scribed by M. Klessinger; T. Pötter; Ch. v. Wüllen

Book ID
105077362
Publisher
Springer
Year
1991
Tongue
English
Weight
921 KB
Volume
80
Category
Article
ISSN
1432-2234

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Calculations of molecular vibrational fr
Calculations of molecular vibrational frequencies using semiempirical methods
✍ Michael B. Coolidge; John E. Marlin; James J. P. Stewart 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 446 KB 👁 1 views

PM3 calculations of molecular vibrational frequencies are reported for 61 molecules. All techniques were applied to both well-behaved and badly behaved systems. Overall, MIND0/3 and MNDO were found to contain rather large errors whereas AM1 and PM3 were relatively accurate. Since no technique does w