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Collect. Czech. Chem. Commun. 2008, 73, 771-785
https://doi.org/10.1135/cccc20080771

Geometry Relaxations After Inner-Shell Excitations and Ionizations

Masahiro Eharaa,b,* and Hiroshi Nakatsujib,c,*

a Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Kyoto 615-8510, Japan
b JST, CREST, Sanbancho-5, Chiyoda-ku, Tokyo 102-0075, Japan
c Quantum Chemistry Research Institute, Kyodai Katsura Venture Plaza 106, Goryo Oohara 1-36, Nishikyo-ku, Kyoto 615-8245, Japan

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  • Sen Sangita, Shee Avijit, Mukherjee Debashis: Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements. The Journal of Chemical Physics 2018, 148, 054107. <https://doi.org/10.1063/1.5018086>
  • Dutta Achintya Kumar, Vaval Nayana, Pal Sourav: EOMIP-CCSD(2)*: An Efficient Method for the Calculation of Ionization Potentials. J. Chem. Theory Comput. 2015, 11, 2461. <https://doi.org/10.1021/ct500927h>
  • Dutta Achintya Kumar, Gupta Jitendra, Vaval Nayana, Pal Sourav: Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra. J. Chem. Theory Comput. 2014, 10, 3656. <https://doi.org/10.1021/ct500285e>
  • Sen Sangita, Shee Avijit, Mukherjee Debashis: A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach. Molecular Physics 2013, 111, 2625. <https://doi.org/10.1080/00268976.2013.802384>
  • Miao Y. R., Ning C. G., Liu K., Deng J. K.: Dyson orbitals of N2O: Electron momentum spectroscopy and symmetry adapted cluster-configuration interaction calculations. The Journal of Chemical Physics 2011, 134, 204304. <https://doi.org/10.1063/1.3593271>
  • Ehara M, Horikawa T, Fukuda R, Nakatsuji H, Tanaka T, Hoshino M, Tanaka H, Ueda K: Theoretical spectroscopy of O 1s and N 1s excited states of N2O. J Phys Conf Ser 2011, 288, 012024. <https://doi.org/10.1088/1742-6596/288/1/012024>
  • Ehara Masahiro, Ueda Kiyoshi: Vibrational spectra and geometry relaxation in core-electronic processes of N2O and CO2. J Phys Conf Ser 2010, 235, 012020. <https://doi.org/10.1088/1742-6596/235/1/012020>
  • Ehara Masahiro: High-precision ab initio core-level spectroscopy. J Phys Conf Ser 2009, 194, 012006. <https://doi.org/10.1088/1742-6596/194/1/012006>