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Hyperspherical coordinate representation of potential surfaces of large molecules

โœ Scribed by Paul G. Mezey

Book ID
104581367
Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
580 KB
Volume
26
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES

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Principal coordinate maps of molecular potential energy surfaces
โœ Becker, Oren M. ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 381 KB ๐Ÿ‘ 1 views

Obtaining useful representations of molecular conformation spaces and visualizing the associated potential energy surfaces is a complex task, mainly due to the high dimensionality of these spaces. Principal component ลฝ . analysis PCA , which projects multidimensional data on low-dimensional subspace

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โœ Jacek Koput ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 503 KB

The potential energy surface of methyl isocyanate, CH3NCO , has been investigated in quantum mechanical ab initio calculations at the SCF, MP2-MP4, and CCSD(T) levels of theory. The total energy of the molecule was calculated as a function of the coordinates of the two large-amplitude motions: the C