Change search
ReferencesLink to record
Permanent link

Direct link
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
2012 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 85, no 2, 022507Article in journal (Refereed) Published
Abstract [en]

Based on an asymmetric Lanczos-chain subspace algorithm, damped coupled cluster linear response functions have been implemented for the hierarchy of coupled cluster (CC) models including CC with single excitations (CCS), CC2, CC with single and double excitations (CCSD), and CCSD with noniterative triple corrected excitation energies CCSDR(3). This work is a first step toward the extension of these theoretical electronic structure methods of well-established high accuracy in UV-vis absorption spectroscopies to applications concerned with x-ray radiation. From the imaginary part of the linear response function, the near K-edge x-ray absorption spectra of neon, water, and carbon monoxide are determined and compared with experiment. Results at the CCSD level show relative peak intensities in good agreement with experiment with discrepancies in transition energies due to incomplete treatment of electronic relaxation and correlation that amount to 1-2 eV. With inclusion of triple excitations, errors in energetics are less than 0.9 eV and thereby capturing 90%, 95%, and 98% of the relaxation-correlation energies for C, O, and Ne, respectively. © 2012 American Physical Society.

Place, publisher, year, edition, pages
American Physical Society , 2012. Vol. 85, no 2, 022507
Keyword [en]
Coupled clusters, Double excitations, Electronic relaxation, Fine structures, Imaginary parts, Linear response functions, Non-iterative, Relative peak intensity, Response theory, Single excitation, Sub-space algorithms, Transition energy, Triple excitation, UV-Vis absorption spectroscopy, X ray radiation, X-ray absorption spectrum, Carbon monoxide, Electromagnetic wave absorption, Electronic structure, Experiments, Ultraviolet spectroscopy, Numerical methods
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198745DOI: 10.1103/PhysRevA.85.022507ISI: 000300081800005ScopusID: 2-s2.0-84856926351OAI: oai:DiVA.org:kth-198745DiVA: diva2:1059069
Note

References: Rehr, J.J., Albers, R.C., (2000) Rev. Mod. Phys., 72, p. 621. , RMPHAT 0034-6861 10.1103/RevModPhys.72.621; Rehr, J.J., Ankudinov, A.L., (2001) J. Synchrotron Radiat., 8, p. 61. , JSYRES 0909-0495 10.1107/S0909049500016423; Rehr, J.J., Ankudinov, A.L., New developments in the theory and interpretation of X-ray spectra based on fast parallel calculations (2003) Journal of Synchrotron Radiation, 10 (1), pp. 43-45. , DOI 10.1107/S0909049502017223; De Groot, F., High-resolution X-ray emission and X-ray absorption spectroscopy (2001) Chemical Reviews, 101 (6), pp. 1779-1808. , DOI 10.1021/cr9900681; Rehr, J.J., Kas, J.J., Prange, M.P., Sorini, A.P., Takimoto, Y., Vila, F., (2009) C. R. Phys., 10, p. 548. , CRPOBN 1631-0705 10.1016/j.crhy.2008.08.004; Christiansen, O., Gauss, J., Stanton, J.F., Jørgensen, P., (1999) J. Chem. Phys., 111, p. 525. , JCPSA6 0021-9606 10.1063/1.479332; Silva-Junior, M.R., Sauer, S.P.A., Schreiber, M., Thiel, W., (2010) Mol. Phys., 108, p. 453. , MOPHAM 0026-8976 10.1080/00268970903549047; Boyd, R.W., (2008) Nonlinear Optics, , Academic Press, San Diego; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations (2001) Journal of Chemical Physics, 115 (22), pp. 10323-10334. , DOI 10.1063/1.1415081; Norman, P., Bishop, D.M., Jensen, H.J.Aa., Oddershede, J., Nonlinear response theory with relaxation: The first-order hyperpolarizability (2005) Journal of Chemical Physics, 123 (19), pp. 1-18. , DOI 10.1063/1.2107627, 194103; Stöhr, J., (1992) NEXAFS Spectroscopy, , Springer, Berlin; Ågren, H., Carravetta, V., Vahtras, O., Pettersson, L.G.M., (1994) Chem. Phys. Lett., 222, p. 75. , CHPLBC 0009-2614 10.1016/0009-2614(94)00318-1; Ekstrom, U., Norman, P., Carravetta, V., Relativistic four-component static-exchange approximation for core-excitation processes in molecules (2006) Physical Review A - Atomic, Molecular, and Optical Physics, 73 (2), p. 022501. , http://oai.aps.org/oai?verb=GetRecord&Identifier=oai:aps.org: PhysRevA.73.022501&metadataPrefix=oai_apsmeta_2, DOI 10.1103/PhysRevA.73.022501; Triguero, L., Pettersson, L.G.M., Ågren, H., (1998) Phys. Rev. B, 58, p. 8097. , PRBMDO 1098-0121 10.1103/PhysRevB.58.8097; Schirmer, J., (1982) Phys. Rev. A, 26, p. 2395. , PLRAAN 1050-2947 10.1103/PhysRevA.26.2395; Trofimov, A.B., Moskovskaya, T.E., Gromov, E.V., Vitkovskaya, N.M., Schirmer, J., (2000) J. Struct. Chem., 41, p. 483. , JSTCAM 0022-4766 10.1007/BF02742009; Trofimov, A.B., Stelter, G., Schirmer, J., (1999) J. Chem. Phys., 111, p. 9982. , JCPSA6 0021-9606 10.1063/1.480352; Besley, N.A., Asmuruf, F.A., (2010) Phys. Chem. Chem. Phys., 12, p. 12024. , PPCPFQ 1463-9076 10.1039/c002207a; Stener, M., Fronzoni, G., De Simone, M., Time dependent density functional theory of core electrons excitations (2003) Chemical Physics Letters, 373 (1-2), pp. 115-123. , DOI 10.1016/S0009-2614(03)00543-8, PII S0009261403005438; Ekstrom, U., Norman, P., Carravetta, V., Agren, H., Polarization propagator for X-ray spectra (2006) Physical Review Letters, 97 (14), p. 143001. , http://oai.aps.org/oai?verb=GetRecord&Identifier=oai:aps.org: PhysRevLett.97.143001&metadataPrefix=oai_apsmeta_2, DOI 10.1103/PhysRevLett.97.143001; Ekstrom, U., Norman, P., X-ray absorption spectra from the resonant-convergent first-order polarization propagator approach (2006) Physical Review A - Atomic, Molecular, and Optical Physics, 74 (4), p. 042722. , http://oai.aps.org/oai?verb=GetRecord&Identifier=oai:aps.org: PhysRevA.74.042722&metadataPrefix=oai_apsmeta_2, DOI 10.1103/PhysRevA.74.042722; Vinson, J., Rehr, J.J., Kas, J.J., Shirley, E.L., (2011) Phys. Rev. B, 83, p. 115106. , PRBMDO 1098-0121 10.1103/PhysRevB.83.115106; Christiansen, O., Jørgensen, P., Hättig, C., (1998) Int. J. Quantum Chem., 68, p. 1. , IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1998)68:13.0. CO;2-Z; Golub, G.H., Meurant, G., (2010) Matrices, Moments and Quadratures with Applications, , Princeton University Press, Princeton and Oxford; Meyer, H.D., Pal, S., (1989) J. Chem. Phys., 91, p. 6195. , JCPSA6 0021-9606 10.1063/1.457438; Haxton, W.C., Nollett, K.M., Zurek, K.M., Piecewise moments method: Generalized Lanczos technique for nuclear response surfaces (2005) Physical Review C - Nuclear Physics, 72 (6), p. 065501. , http://oai.aps.org/oai/?verb=ListRecords&metadataPrefix= oai_apsmeta_2&set=journal:PRC:72, DOI 10.1103/PhysRevC.72.065501; Rocca, D., Gebauer, R., Saad, Y., Baroni, S., Turbo charging time-dependent density-functional theory with Lanczos chains (2008) Journal of Chemical Physics, 128 (15), p. 154105. , DOI 10.1063/1.2899649; Seidler, P., Hansen, M.B., Gyorffy, W., Toffoli, D., Christiansen, O., (2010) J. Chem. Phys., 132, p. 164105. , JCPSA6 0021-9606 10.1063/1.3391180; Kopelke, S., Gokhberg, K., Cederbaum, L.S., Tarantelli, F., Averbukh, V., (2011) J. Chem. Phys., 134, p. 024106. , JCPSA6 0021-9606 10.1063/1.3523982; Thomsen, B., Hansen, M.B., Seidler, P., Christiansen, O., J. Chem. Phys. (reviewers' indication "accept with minor revision")Tu, G., Rinkevicius, Z., Vahtras, O., Agren, H., Ekstrom, U., Norman, P., Carravetta, V., Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra (2007) Physical Review A - Atomic, Molecular, and Optical Physics, 76 (2), p. 022506. , http://oai.aps.org/oai?verb=GetRecord&Identifier=oai:aps.org: PhysRevA.76.022506&metadataPrefix=oai_apsmeta_2, DOI 10.1103/PhysRevA.76.022506; Golub, G.H., Van Loan, C.F., (1989) Matrix Computations, , The Johns Hopkins University Press, Baltimore and London; Coriani, S., Christiansen, O., Fransson, T., Norman, P., J. Chem. Theory and Comput. (reviewers' indication "accept with minor revision")Christiansen, O., Koch, H., Jørgensen, P., (1996) J. Chem. Phys., 105, p. 1451. , JCPSA6 0021-9606 10.1063/1.472007; (2011), DALTON, a Molecular Electronic Structure Programhttp://daltonprogram.org/Douglas, M., Kroll, N.M., (1974) Ann. Phys. (New York), 82, p. 89. , APNYA6 0003-4916 10.1016/0003-4916(74)90333-9; Jansen, G., Hess, B.A., (1989) Phys. Rev. A, 39, p. 6016. , PLRAAN 1050-2947 10.1103/PhysRevA.39.6016; Norman, P., Schimmelpfennig, B., Ruud, K., Jensen, H.J.Aa., Agren, H., Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory (2002) Journal of Chemical Physics, 116 (16), pp. 6914-6923. , DOI 10.1063/1.1463437; Woon, D.E., Dunning, T.H., (1995) J. Chem. Phys., 103, p. 4572. , JCPSA6 0021-9606 10.1063/1.470645; Kaufmann, K., Baumeister, W., Jungen, M., (1989) J. Phys. B, 22, p. 2223. , JPAPEH 0953-4075 10.1088/0953-4075/22/14/007; Coreno, M., Avaldi, L., Camilloni, R., Prince, K.C., De Simone, M., Karvonen, J., Colle, R., Simonucci, S., Measurement and ab initio calculation of the Ne photoabsorption spectrum in the region of the K edge (1999) Physical Review A - Atomic, Molecular, and Optical Physics, 59 (3), pp. 2494-2497. , http://prola.aps.org/pdf/PRA/v59/i3/p2494_1, DOI 10.1103/PhysRevA.59.2494, 2494; Schirmer, J., Trofimov, A.B., Randall, K.J., Feldhaus, J., Bradshaw, A.M., Ma, Y., Chen, C.T., Sette, F., (1993) Phys. Rev. A, 47, p. 1136. , PLRAAN 1050-2947 10.1103/PhysRevA.47.1136; Ma, Y., Chen, C.T., Meigs, G., Randall, K., Sette, F., (1991) Phys. Rev. A, 44, p. 1848. , PLRAAN 1050-2947 10.1103/PhysRevA.44.1848; Püttner, R., Dominguez, I., Morgan, T.J., Cisneros, C., Fink, R.F., Rotenberg, E., Warwick, T., Schlachter, A.S., (1999) Phys. Rev. A, 59, p. 3415. , PLRAAN 1050-2947 10.1103/PhysRevA.59.3415; Domke, M., Xue, C., Puschmann, A., Mandel, T., Hudson, E., Shirley, D.A., Kaindl, G., (1990) Chem. Phys. Lett., 173, p. 122. , CHPLBC 0009-2614 10.1016/0009-2614(90)85314-3; Domke, M., Xue, C., Puschmann, A., Mandel, T., Hudson, E., Shirley, D.A., Kaindl, G., (1990) Chem. Phys. Lett., 174, p. 668. , CHPLBC 0009-2614 10.1016/0009-2614(90)85505-7; Prince, K.C., Vondracek, M., Karvonen, J., Coreno, M., Camilloni, R., Avaldi, L., De Simone, M., (1999) J. Electron Spectrosc. Relat. Phenom., 103, p. 141. , JESRAW 0368-2048 10.1016/S0368-2048(98)00436-8; Coreno, M., De Simone, M., Prince, K.C., Richter, R., Vondracek, M., Avaldi, L., Camilloni, R., (1999) Chem. Phys. Lett., 306, p. 269. , CHPLBC 0009-2614 10.1016/S0009-2614(99)00468-6; Kay, R.B., Van Der Leeuw, Ph.E., Van Der Wiel, M.J., (1977) J. Phys. B, 10, p. 2513. , JPAMA4 0022-3700 10.1088/0022-3700/10/12/028; Rühl, E., Hitchcock, A.P., (1989) J. Am. Chem. Soc., 111, p. 2614. , JACSAT 0002-7863 10.1021/ja00189a041; Nooijen, M., Bartlett, R.J., (1995) J. Chem. Phys., 102, p. 6735. , JCPSA6 0021-9606 10.1063/1.469147. QC 20170110

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-10Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Norman, P.
In the same journal
Physical Review A. Atomic, Molecular, and Optical Physics
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 1 hits
ReferencesLink to record
Permanent link

Direct link