Ab initio molecular orbital and density functional study of the C6H6 center dot I-2 complex in the ground and excited electronic states Article

Mebel, AM, Lin, HL, Lin, SH. (1999). Ab initio molecular orbital and density functional study of the C6H6 center dot I-2 complex in the ground and excited electronic states . INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 72(4), 307-318. 10.1002/(SICI)1097-461X(1999)72:4<307::AID-QUA13>3.3.CO;2-5

International Collaboration

cited authors

  • Mebel, AM; Lin, HL; Lin, SH

sustainable development goals

authors

publication date

  • April 15, 1999

published in

keywords

  • 2ND-ROW COMPOUNDS
  • CASSCF methods
  • CCSD
  • CCSD(T)
  • CHARGE-TRANSFER COMPLEX
  • CIS
  • COUPLED-CLUSTER SINGLES
  • Chemistry
  • Chemistry, Physical
  • DYNAMICS
  • ENERGIES
  • GAUSSIAN-1 THEORY
  • INTERACTION QCISD
  • IODINE
  • Mathematics
  • Mathematics, Interdisciplinary Applications
  • Physical Sciences
  • Physics
  • Physics, Atomic, Molecular & Chemical
  • QUADRATIC CONFIGURATION-INTERACTION
  • Quantum Science & Technology
  • Science & Technology
  • ab initio MP2
  • charge-transfer states
  • density functional B3LYP method
  • donor-acceptor complex

publisher

  • WILEY

start page

  • 307

end page

  • 318

volume

  • 72

issue

  • 4