Calculations on Open-Shell Molecules: A Beginner's Guide

作者: Thomas Bally , Weston Thatcher Borden

DOI: 10.1002/9780470125908.CH1

关键词:

摘要:

参考文章(162)
Ernest R. Davidson, CONFIGURATION INTERACTION DESCRIPTION OF ELECTRON CORRELATION Springer Netherlands. pp. 17- 30 ,(1974) , 10.1007/978-94-010-2156-2_2
Larry A. Curtiss, Krishnan Raghavachari, Calculation of Accurate Bond Energies, Electron Affinities, and Ionization Energies Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. pp. 139- 171 ,(1995) , 10.1007/978-94-011-0193-6_4
J. A. Pople, R. K. Nesbet, Self‐Consistent Orbitals for Radicals The Journal of Chemical Physics. ,vol. 22, pp. 571- 572 ,(1954) , 10.1063/1.1740120
Björn O. Roos, The Multiconfigurational (MC) Self-Consistent Field (SCF) Theory Lecture Notes in Quantum Chemistry. pp. 177- 254 ,(1992) , 10.1007/978-3-642-58150-2_4
Kerstin Andersson, Björn O. Roos, Multiconfigurational second-order perturbation theory Modern Electronic Structure Theory. Series: Advanced Series in Physical Chemistry. ,vol. 2, pp. 55- 109 ,(1995) , 10.1142/9789812832108_0002
J. Paldus, J. čížek, Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion Systems Advances in Quantum Chemistry. ,vol. 9, pp. 105- 197 ,(1975) , 10.1016/S0065-3276(08)60040-4
Isaiah Shavitt, The Method of Configuration Interaction Springer US. pp. 189- 275 ,(1977) , 10.1007/978-1-4757-0887-5_6
David A. Hrovat, Ping Du, Weston Thatcher Borden, Has the trimethylene radical cation been observed? Chemical Physics Letters. ,vol. 123, pp. 337- 340 ,(1986) , 10.1016/0009-2614(86)80083-5
Obinna Nwobi, James Higgins, Xuefeng Zhou, Ruifeng Liu, DENSITY FUNCTIONAL CALCULATION OF PHENOXYL RADICAL AND PHENOLATE ANION : AN EXAMINATION OF THE PERFORMANCE OF DFT METHODS Chemical Physics Letters. ,vol. 272, pp. 155- 161 ,(1997) , 10.1016/S0009-2614(97)88002-5