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Scaled Quantum Mechanical Force Fields and Vibrational Spectra of Nucleic Acid Constituents. 9. Tetrahydrofuran

✍ Scribed by Štrajbl, Marek; Baumruk, Vladimír; Florián, Jan


Book ID
126075762
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
65 KB
Volume
102
Category
Article
ISSN
0022-3654

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The complete harmonic force field of pyrimidine has been computed at the ab initio Hartree-Fock level using a 4-21 Gaussian basis set. In order to compensate the systematic overestimations of the force constants at the aforementioned level of quantum mechanical approximation, the theoretical force c