Analytical evaluation of first-order electrical properties based on the spin-free Dirac-Coulomb Hamiltonian.
作者： Lan Cheng , Jürgen Gauss
DOI: 10.1063/1.3601056
关键词:
摘要: We report an analytical scheme for the calculation of first-order electrical properties using spin-free Dirac-Coulomb (SFDC) Hamiltonian, thereby exploiting well-developed density-matrix formulations in nonrelativistic coupled-cluster (CC) derivative theory. Orbital relaxation effects are fully accounted by including correlated orbitals with respect to all types, viz., frozen-core, occupied, virtual, and negative energy state orbitals. To demonstrate applicability presented scheme, we benchmark calculations hydrogen halides, HX X = F, Cl, Br, I, At, a first application iodo(fluoro)methanes, CHnF3 − nI, n 0–3. The results obtained from SFDC compared those calculations, via leading-order direct perturbation theory as well full calculations. It is shown that inclusion (SF) re...
scitation.org
harvard.edu
aip.org
sci-hub.se 参考文章(95)
Rodney J. Bartlett, Isaiah Shavitt, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory ,(2009)
Pekka Pyykkö, Relativistic Quantum Chemistry Advances in Quantum Chemistry. ,vol. 11, pp. 353- 409 ,(1978) , 10.1016/S0065-3276(08)60241-5
L.N. Labzowsky, Igor Goidenko, Chapter 8 QED theory of atoms Theoretical and Computational Chemistry. ,vol. 11, pp. 401- 467 ,(2002) , 10.1016/S1380-7323(02)80034-6
J. Gerratt, I. M. Mills, Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. I The Journal of Chemical Physics. ,vol. 49, pp. 1719- 1729 ,(1968) , 10.1063/1.1670299
Wenjian Liu, Werner Kutzelnigg, Quasirelativistic theory. II. Theory at matrix level. Journal of Chemical Physics. ,vol. 126, pp. 114107- 114107 ,(2007) , 10.1063/1.2710258
Joost N.P. van Stralen, Lucas Visscher, Christoffer Vaaben Larsen, Hans Jørgen Aa. Jensen, First-order MP2 molecular properties in a relativistic framework Chemical Physics. ,vol. 311, pp. 81- 95 ,(2005) , 10.1016/J.CHEMPHYS.2004.10.018
Phillip A. Christiansen, Kenneth S. Pitzer, Electronic structure and dissociation curves for the ground states of Tl2 and Tl2+ from relativistic effective potential calculations Journal of Chemical Physics. ,vol. 74, pp. 1162- 1165 ,(1981) , 10.1063/1.441223
Takeshi Yanai, Hisayoshi Iikura, Takahito Nakajima, Yasuyuki Ishikawa, Kimihiko Hirao, A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems Journal of Chemical Physics. ,vol. 115, pp. 8267- 8273 ,(2001) , 10.1063/1.1412252
John D. Watts, Jürgen Gauss, Rodney J. Bartlett, Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients Journal of Chemical Physics. ,vol. 98, pp. 8718- 8733 ,(1993) , 10.1063/1.464480
Timo Fleig, Hans Jørgen Aa. Jensen, Jørn Thyssen, A direct relativistic four-component multiconfiguration self-consistent-field method for molecules Journal of Chemical Physics. ,vol. 129, pp. 034109- 034109 ,(2008) , 10.1063/1.2943670