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Three‐dimensional crystal‐orbital calculations on crystallohydrates of mononucleotide salts. III. Valence‐split basis sets
Author(s) -
Starikov E. B.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)69:2<209::aid-qua9>3.0.co;2-z
Subject(s) - chemistry , valence (chemistry) , counterion , molecular orbital , computational chemistry , crystal (programming language) , valence electron , potassium , unpaired electron , crystallography , electron , ion , molecule , organic chemistry , quantum mechanics , physics , computer science , programming language
Crystal‐orbital calculations on the three‐dimensional sodium, potassium, and calcium salts of different mononucleotides were carried out in the Hartree–Fock all‐electron approximation with valence‐split basis sets using the CRYSTAL 92 routine package. All the compounds under study were found to be insulators. The effect of counterion identity and hydration on the electron distribution in mononucleotides is discussed with special reference to solid‐state samples of polymeric nucleic acids. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 209–217, 1998