Ab initio molecular orbital and density functional study of the C6H6•I2 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•I2 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>3.0.CO;2-E

International Collaboration

cited authors

  • Mebel, AM; Lin, HL; Lin, SH

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