New Strategies in Modeling Electronic Structures and Properties …
155
43. Gainar I, Sykes KW (1964) The spectra and stability of some neptunium complex ions in
water and methanol. J Chem Soc 9:4452–4459
44. Garza AJ, Bulik IW, Henderson TM, Scuseria GE (2015a) Range separated hybrids of pair
coupled cluster doubles and density functionals. Phys Chem Chem Phys 17:22412–22422
45. Garza AJ, Bulik IW, Henderson TM, Scuseria GE (2015b) Synergy between pair coupled
cluster doubles and pair density functional theory. J Chem Phys 142:044109
46. Garza AJ, Sousa Alencar AG, Scuseria GE (2015c) Actinide chemistry using singlet-paired
coupled cluster and its combinations with density functionals. J Chem Phys 143:244106
47. Garza AJ, Bulik IW, Alencar AGS, Sun J, Perdew JP, Scuseria GE (2016) Combinations of
coupled cluster, density functionals, and the random phase approximation for describing static
and dynamic correlation, and van der Waals interactions. Mol Phys 114:997–1018
48. Gaunt JA (1929) The triplets of helium. Proc Roy Soc Lond A 122:513–532
49. Goddard WA, Dunning TH Jr, Hunt WJ, Hay PJ (1973) Generalized valence bond description
of bonding in low-lying states of molecules. Acc Chem Res 6:368–376
50. Gomes ASP, Jacob CR, Visscher L (2008) Calculation of local excitations in large systems
by embedding wave-function theory in density-functional theory. Phys Chem Chem Phys
10:5353–5362
51. Gomes ASP, Jacob CR, Réal F, Visscher L, Vallet V (2013) Towards systematically improvable
models for actinides in condensed phase: the electronic spectrum of uranyl in Cs 2 UO 2 Cl 4 as
a test case. Phys Chem Chem Phys 15:15153–15162
52. Goncharov V, Han J, Kaledin LA, Heaven MC (2005) Ionization energy measurements and
electronic spectra for ThO. J Chem Phys 122:204311
53. Goncharov V, Kaledin LA, Heaven MC (2006) Probing the electronic structure of UO + with
high-resolution photoelectron spectroscopy. J Phys Chem 125:133202
54. Guillaume B, Hobart DE, Bourges JY (1981) “Cation-cation” complexes of pentavalent
actinides—II Spectrophotometric study of complexes of americium(V) with uranyl(VI) and
neptunyl(VI) ions in aqueous perchlorate solution. J Inorg Nucl Chem 43:3295–3299
55. Häller LJL, Kaltsoyannis N, Sarsfield MJ, May I, Cornet SM, Redmond MP, Helliwell M
(2007) A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO 2 Cl 2 (Cy 3 PNH) 2 and UO 2 Cl 2 (Cy 3 PO) 2 .
Inorg Chem 46:4868–4875
56. Halperin J, Oliver JH (1983) Sulfate complexation of neptunium(V) in aqueous solution.
Radiochim Acta 33:29–33
57. Hay PJ, Hunt WJ, Goddard WA (1972) Generalized valence bond wavefunctions for the low
lying states of methylene. Chem Phys Lett 13:30–35
58. Hayton TW (2013) Uranium chemistry: an actinide milestone. Nat Chem 5:451–452
59. Hégely B, Nagy PR, Ferenczy GG, Kállay M (2016) Exact density functional and wave
function embedding schemes based on orbital localization. J Chem Phys 145(6):064107
60. Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, New
York
61. Hess BA (1986) Relativistic electronic-structure calculations employing a two-component
no-pair formalism with external-field projection operators. Phys Rev A 33:3742–3748
62. Hess BA, Marian CM, Wahlgren U, Gropen O (1996) A mean-field spin-orbit method applicable to correlated wavefunctions. Chem Phys Lett 251:365–371
63. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871
64. Hurley AC, Lennard-Jones J, Pople JA (1953) The molecular orbital theory of chemical
valency XIV. Paired electrons in the presence of two unlike attracting centres. Proc R Soc
Lond Ser A 220:446–455
65. Ilia˘ s M, Saue T (2007) An infinite-order two-component relativistic Hamiltonian by a simple
one-step transformation. J Chem Phys 126:064102
66. Infante I, Gomes ASP, Visscher L (2006) On the performance of the intermediate Hamiltonian
Fock-space coupled-cluster method on linear triatomic molecules: the electronic spectra of
NpO
+
2 , NpO
2+
2 , and PuO
2+
2 . J Chem Phys 125:074301
155
43. Gainar I, Sykes KW (1964) The spectra and stability of some neptunium complex ions in
water and methanol. J Chem Soc 9:4452–4459
44. Garza AJ, Bulik IW, Henderson TM, Scuseria GE (2015a) Range separated hybrids of pair
coupled cluster doubles and density functionals. Phys Chem Chem Phys 17:22412–22422
45. Garza AJ, Bulik IW, Henderson TM, Scuseria GE (2015b) Synergy between pair coupled
cluster doubles and pair density functional theory. J Chem Phys 142:044109
46. Garza AJ, Sousa Alencar AG, Scuseria GE (2015c) Actinide chemistry using singlet-paired
coupled cluster and its combinations with density functionals. J Chem Phys 143:244106
47. Garza AJ, Bulik IW, Alencar AGS, Sun J, Perdew JP, Scuseria GE (2016) Combinations of
coupled cluster, density functionals, and the random phase approximation for describing static
and dynamic correlation, and van der Waals interactions. Mol Phys 114:997–1018
48. Gaunt JA (1929) The triplets of helium. Proc Roy Soc Lond A 122:513–532
49. Goddard WA, Dunning TH Jr, Hunt WJ, Hay PJ (1973) Generalized valence bond description
of bonding in low-lying states of molecules. Acc Chem Res 6:368–376
50. Gomes ASP, Jacob CR, Visscher L (2008) Calculation of local excitations in large systems
by embedding wave-function theory in density-functional theory. Phys Chem Chem Phys
10:5353–5362
51. Gomes ASP, Jacob CR, Réal F, Visscher L, Vallet V (2013) Towards systematically improvable
models for actinides in condensed phase: the electronic spectrum of uranyl in Cs 2 UO 2 Cl 4 as
a test case. Phys Chem Chem Phys 15:15153–15162
52. Goncharov V, Han J, Kaledin LA, Heaven MC (2005) Ionization energy measurements and
electronic spectra for ThO. J Chem Phys 122:204311
53. Goncharov V, Kaledin LA, Heaven MC (2006) Probing the electronic structure of UO + with
high-resolution photoelectron spectroscopy. J Phys Chem 125:133202
54. Guillaume B, Hobart DE, Bourges JY (1981) “Cation-cation” complexes of pentavalent
actinides—II Spectrophotometric study of complexes of americium(V) with uranyl(VI) and
neptunyl(VI) ions in aqueous perchlorate solution. J Inorg Nucl Chem 43:3295–3299
55. Häller LJL, Kaltsoyannis N, Sarsfield MJ, May I, Cornet SM, Redmond MP, Helliwell M
(2007) A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO 2 Cl 2 (Cy 3 PNH) 2 and UO 2 Cl 2 (Cy 3 PO) 2 .
Inorg Chem 46:4868–4875
56. Halperin J, Oliver JH (1983) Sulfate complexation of neptunium(V) in aqueous solution.
Radiochim Acta 33:29–33
57. Hay PJ, Hunt WJ, Goddard WA (1972) Generalized valence bond wavefunctions for the low
lying states of methylene. Chem Phys Lett 13:30–35
58. Hayton TW (2013) Uranium chemistry: an actinide milestone. Nat Chem 5:451–452
59. Hégely B, Nagy PR, Ferenczy GG, Kállay M (2016) Exact density functional and wave
function embedding schemes based on orbital localization. J Chem Phys 145(6):064107
60. Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, New
York
61. Hess BA (1986) Relativistic electronic-structure calculations employing a two-component
no-pair formalism with external-field projection operators. Phys Rev A 33:3742–3748
62. Hess BA, Marian CM, Wahlgren U, Gropen O (1996) A mean-field spin-orbit method applicable to correlated wavefunctions. Chem Phys Lett 251:365–371
63. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B871
64. Hurley AC, Lennard-Jones J, Pople JA (1953) The molecular orbital theory of chemical
valency XIV. Paired electrons in the presence of two unlike attracting centres. Proc R Soc
Lond Ser A 220:446–455
65. Ilia˘ s M, Saue T (2007) An infinite-order two-component relativistic Hamiltonian by a simple
one-step transformation. J Chem Phys 126:064102
66. Infante I, Gomes ASP, Visscher L (2006) On the performance of the intermediate Hamiltonian
Fock-space coupled-cluster method on linear triatomic molecules: the electronic spectra of
NpO
+
2 , NpO
2+
2 , and PuO
2+
2 . J Chem Phys 125:074301