Valence ionization potentials of anionic phosphate esters: An ab initio quantum mechanical study

✍ Scribed by Sharon M. Fetzer; Pierre R. Lebreton; Marie-Madelaine Rohmer; Alain Veillard

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 291 KB
• Volume: 65
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)65:6<1095::aid-qua8>3.0.co;2-q

✦ Synopsis

3694 1996 , and references therein, ultraviolet UV photoelectron data and ab initio molecular orbital calculations yielded information about nucleotide electronic structure Ž . by providing valence ionization potentials IPs of nucleotide bases and sugar model compounds. Here, model phosphate group ionization potentials have been evaluated by employing multireference, single and double excitation configuration interaction Ž . calculations with a complete active space self-consistent field CASSCF wave function. y Ž . y The five lowest energy IPs of H PO and the four lowest energy IPs of CH HPO and 2 4 3 4 Ž . y Ž . w x CH PO were evaluated. Calculations were performed using a 12, 9, 1 r 6, 4, 1 3 2 4 y IPs of CH HPO , the values obtained from CASPT2 calculations are 0.42 to 1.95 eV 3 4

smaller than values reported from the combined use of MP2 and configuration interaction