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Ab initio molecular orbital calculations of the first two adiabatic ionizations of the water dimer

✍ Scribed by Larry A. Curtiss


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
429 KB
Volume
96
Category
Article
ISSN
0009-2614

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Ab initio molecular orbital calculations
✍ Takushi Sugino; Nobuaki Kambe; Noboru Sonoda; Toru Sakaguchi; Koji Ohta πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 454 KB

The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach