Weiqi Zhou, Yujie Zhao, Guqing Guo, Xiaohu He, Ting Gong, Xuanbing Qiu, Yali Tian, Xiaochong Sun, Shuping Liu, Jianghui Cai, Béla Fiser, Milán Szőri, Christa Fittschen, Alexander Alijah and Chuanliang Li

Journal of Molecular Structure, 2023, 1286, 135524
DOI: 10.1016/j.molstruc.2023.135524

Potential energy surfaces for the uranium hydriding reaction

K. Balasubramanian, Wigbert J. Siekhaus and William McLean

The Journal of Chemical Physics, 2003, 119, 5889
DOI: 10.1063/1.1601591

Relativistic linear combination of Gaussian-type orbitals density functional method based on a two-component formalism with external field projectors

Peter Knappe and Notker Rösch

The Journal of Chemical Physics, 1990, 92, 1153
DOI: 10.1063/1.458177

Bending Ternary Dihalides

Supreeth Prasad, Bernard K. Wittmaack and Kelling J. Donald

J. Phys. Chem. A, 2018, 122, 9065
DOI: 10.1021/acs.jpca.8b09068

Molecular Structure of Metal Halides

Magdolna Hargittai

Chem. Rev., 2000, 100, 2233
DOI: 10.1021/cr970115u

Relativistic effects in molecules: Pseudopotential calculations for PbH+, PbH, PbH2, and PbH4

P. Schwerdtfeger, H. Silberbach and B. Miehlich

The Journal of Chemical Physics, 1989, 90, 762
DOI: 10.1063/1.456100

Relativistic Change in Bond Overlap Population for the Study of Relativistic Effects on Bond Length of Diatomic Molecules

Jun Onoe, Hirohide Nakamatsu, Takeshi Mukoyama, Rika Sekine, Hirohiko Adachi and Kazuo Takeuchi

J. Phys. Soc. Jpn., 1996, 65, 2459
DOI: 10.1143/JPSJ.65.2459

Recent developments in the theory of f-element molecules

Pekka Pyykkö

Inorganica Chimica Acta, 1987, 139, 243
DOI: 10.1016/S0020-1693(00)84086-4

Relativistic contributions to ionization energies and bond lengths

W.H.E. Schwarz, S.Y. Chu and F. Mark

Molecular Physics, 1983, 50, 603
DOI: 10.1080/00268978300102581

Theoretical approaches to the description of the electronic structure and chemical reactivity of transition metal compounds

C.A. Tsipis

Coordination Chemistry Reviews, 1991, 108, 163
DOI: 10.1016/0010-8545(91)84002-M

A b i n i t i o potential-energy surfaces for Cd(1P)+H2=CdH(X 2Σ+)+H, HCdH(X 1Σ+g), Cd(3P)+H2, and Cd(1S)+H+H

Jerry A. Boatz, Maciej Gutowski and Jack Simons

The Journal of Chemical Physics, 1992, 96, 6555
DOI: 10.1063/1.462594

Relativisticab initioCI study of theX1Σ+andA1Σ+states of the AgH molecule

Bernd A Heß and P Chandra

Phys. Scr., 1987, 36, 412
DOI: 10.1088/0031-8949/36/3/006

Relativistic Model Core Potential Study of the Au+Xe System

Tao Zeng and Mariusz Klobukowski

J. Phys. Chem. A, 2008, 112, 5236
DOI: 10.1021/jp8012656

Photochemical formation of CH3HgH in Hg/CH4/Ar matrices studied by FTIR spectroscopy

N. Legay-Sommaire and F. Legay

Chemical Physics Letters, 1994, 217, 97
DOI: 10.1016/0009-2614(93)E1367-P

Energy distributions of pulsed-laser field-desorbed gaseous ions and field-evaporated metal ions: A direct time-of-flight measurement

T. T. Tsong and T. J. Kinkus

Phys. Rev. B, 1984, 29, 529
DOI: 10.1103/PhysRevB.29.529

Periodic variation of prototype El-C, El-H and El-Cl bond distances where El is a main group element

Arne Haaland

Journal of Molecular Structure, 1983, 97, 115
DOI: 10.1016/0022-2860(83)90185-0

Is the relativistic contraction of bond lengths an orbital-contraction effect?

J.G. Snijders and P. Pyykkö

Chemical Physics Letters, 1980, 75, 5
DOI: 10.1016/0009-2614(80)80452-0

Transition‐Metal Chemistry of Alkaline‐Earth Elements: The Trisbenzene Complexes M(Bz)3(M=Sr, Ba)

Qian Wang, Sudip Pan, Yan‐Bo Wu, Guohai Deng, Jian‐Hong Bian, Guanjun Wang, Lili Zhao, Mingfei Zhou and Gernot Frenking

Angewandte Chemie, 2019, 131, 17526
DOI: 10.1002/ange.201908572

Theoretical Chemistry of Gold

Pekka Pyykkö

Angew Chem Int Ed, 2004, 43, 4412
DOI: 10.1002/anie.200300624

Transition Metal Behavior of Heavier Alkaline Earth Elements in Doped Monocyclic and Tubular Boron Clusters

Li-juan Cui, Xue Dong, Yu-qian Liu, Sudip Pan and Zhong-hua Cui

Inorg. Chem., 2024, 63, 653
DOI: 10.1021/acs.inorgchem.3c03536

Small Amount Makes a Big Difference: Critical (n – 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters

Le Yang, Xiaojiao Gu, Bo Li, Kai Niu and Peng Jin

Inorg. Chem., 2021, 60, 8621
DOI: 10.1021/acs.inorgchem.1c00606

Theoretische Chemie des Golds

Pekka Pyykkö

Angewandte Chemie, 2004, 116, 4512
DOI: 10.1002/ange.200300624

Relativistic effects in bonding and dipole moments for the diatomic hydrides of the sixth-row heavy elements

A. F. Ramos, N. C. Pyper and G. L. Malli

Phys. Rev. A, 1988, 38, 2729
DOI: 10.1103/PhysRevA.38.2729

Gaseous HgH2, CdH2, and ZnH2

Alireza Shayesteh, Shanshan Yu and Peter F. Bernath

Chemistry A European J, 2005, 11, 4709
DOI: 10.1002/chem.200500332

Transition‐Metal Chemistry of Alkaline‐Earth Elements: The Trisbenzene Complexes M(Bz)3(M=Sr, Ba)

Qian Wang, Sudip Pan, Yan‐Bo Wu, Guohai Deng, Jian‐Hong Bian, Guanjun Wang, Lili Zhao, Mingfei Zhou and Gernot Frenking

Angew Chem Int Ed, 2019, 58, 17365
DOI: 10.1002/anie.201908572

Zinc substituted MgH2 - a potential material for hydrogen storage applications

R. Varunaa, H. Fjellvåg and P. Ravindran

International Journal of Hydrogen Energy, 2019, 44, 13632
DOI: 10.1016/j.ijhydene.2019.04.016

An ab initio effective hamiltonian method applied to a relativistic molecule, AgH

S. Katsuki

Chemical Physics Letters, 1990, 165, 535
DOI: 10.1016/0009-2614(90)87034-O

Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba−C60 and K−C60 Compound Clusters

Eva Zurek, Jochen Autschbach, Nikola Malinowski, Axel Enders and Klaus Kern

ACS Nano, 2008, 2, 1000
DOI: 10.1021/nn800022d

Pulsed-laser atom probe mass spectroscopy

G L Kellog

J. Phys. E: Sci. Instrum., 1987, 20, 125
DOI: 10.1088/0022-3735/20/2/002

Pseudopotential calculations on the ground state of the alkaline-earth monohydride ions

Patricio Fuentealba and Orfa Reyes

Molecular Physics, 1987, 62, 1291
DOI: 10.1080/00268978700102971

Finite-difference Dirac-Fock calculations of electric dipole polarisabilities for (ns)1and (ns)2atoms

J P Desclaux, L Laaksonen and P Pyykko

J. Phys. B: At. Mol. Phys., 1981, 14, 419
DOI: 10.1088/0022-3700/14/3/018

Electronic structure of BaCl

Zhongxin Ma and Shushan Dai

Chemical Physics Letters, 1990, 166, 404
DOI: 10.1016/0009-2614(90)85051-D

The molecular structure of gaseous bis(hexamethydisilylamido)mercury(II), Hg{N(Si(CH3)3)2}2, as determined by electron diffraction

Elmer C. Alyea, Keith J. Fisher and Torgny Fjeldberg

Journal of Molecular Structure, 1985, 130, 263
DOI: 10.1016/0022-2860(85)87008-3

Reactions of Ground State and Electronically Excited Atoms of Main Group Elements: a Matrix Perspective

Hans-Jörg Himmel, Anthony J. Downs and Tim M. Greene

Chem. Rev., 2002, 102, 4191
DOI: 10.1021/cr020405x

Electronic structure of molecules using one‐component wave functions and relativistic effective core potentials

Luis R. Kahn

Int J of Quantum Chemistry, 1984, 25, 149
DOI: 10.1002/qua.560250114

The Valence Orbitals of the Alkaline‐Earth Atoms

Israel Fernández, Nicole Holzmann and Gernot Frenking

Chemistry A European J, 2020, 26, 14194
DOI: 10.1002/chem.202002986

Relativistic Effects on Covalent Bonding: Role of Individual Valence Atomic Orbitals

Jun Onoe

J. Phys. Soc. Jpn., 1997, 66, 2328
DOI: 10.1143/JPSJ.66.2328

Solid Mercury Dihydride: Mercurophilic Bonding in Molecular HgH2 Polymers

Xuefeng Wang and Lester Andrews

Inorg. Chem., 2004, 43, 7146
DOI: 10.1021/ic049100m

On the effect of d orbitals on relativistic bond-length contractions

P. Pyykkö, J.G. Snijders and E.J. Baerends

Chemical Physics Letters, 1981, 83, 432
DOI: 10.1016/0009-2614(81)85495-4

Triple‐Bond Covalent Radii

Pekka Pyykkö, Sebastian Riedel and Michael Patzschke

Chemistry A European J, 2005, 11, 3511
DOI: 10.1002/chem.200401299

Atomistic level relativistic quantum modelling of plutonium hydrogen reaction

K. Balasubramanian, Thomas E. Felter, Thomas Anklam, Thomas W. Trelenberg and William McLean

Journal of Alloys and Compounds, 2007, 444-445, 447
DOI: 10.1016/j.jallcom.2006.11.068

Estimates of relativistic contributions to molecular properties

Vladimir Kellö and Andrzej J. Sadlej

The Journal of Chemical Physics, 1990, 93, 8122
DOI: 10.1063/1.459342

An ab initio potential energy surface and vibrational energy levels of ZnH2

Zheng Guo Huang, Lei Yu and Yu Mei Dai

J Comput Chem, 2010, 31, 986
DOI: 10.1002/jcc.21384

Calculated Bond Energies of Gas-Phase, Main-Group Metal Ions with Small Hydrocarbon Radicals

Simon Petrie

J. Phys. Chem. A, 2002, 106, 5188
DOI: 10.1021/jp020433j

Relativistic effects in chemistry

K. B. Yatsimirskii

Theor Exp Chem, 1995, 31, 153
DOI: 10.1007/BF00538786

Bonding Trends in Molecular Compounds of Lanthanides: The Double‐Bonded Carbene Cations LnCH2+ (Ln=Sc, Y, La–Lu)

Björn O. Roos and Pekka Pyykkö

Chemistry A European J, 2010, 16, 270
DOI: 10.1002/chem.200902310

Scalar relativistic and spin-orbit effects in closed-shell superheavy-element monohydrides

Christian Thierfelder, Peter Schwerdtfeger, Anton Koers, Anastasia Borschevsky and Burkhard Fricke

Phys. Rev. A, 2009, 80
DOI: 10.1103/PhysRevA.80.022501

On the Nature of Ge–Pb Bonding in the Solid State. Synthesis, Structural Characterization, and Electronic Structures of Two Unprecedented Germanide-Plumbides

Nian-Tzu Suen, James Hooper, Eva Zurek and Svilen Bobev

J. Am. Chem. Soc., 2012, 134, 12708
DOI: 10.1021/ja3042838

Accurate potential energy functions, non-adiabatic and spin–orbit couplings in the ZnH+ system

Guiying Liang, Xiaoting Liu, Xiaomei Zhang, Haifeng Xu and Bing Yan

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2016, 156, 9
DOI: 10.1016/j.saa.2015.11.020

A multinuclear (113Cd, 29Si and 13C) NMR study of some cadmium dialkylamides and their adducts

Elmer C. Alyea and Keith J. Fisher

Polyhedron, 1986, 5, 695
DOI: 10.1016/S0277-5387(00)84422-8

Analysis of the Unusual Chemical Bonds and Dipole Moments of AeF− (Ae=Be−Ba): A Lesson in Covalent Bonding

Lei Qin, Yu‐qian Liu, Ruiqin Liu, Xing Yang, Zhong‐hua Cui, Lili Zhao, Sudip Pan, Stefan Fau and Gernot Frenking

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202304136

“Non‐VSEPR” Structures and Bonding in d0Systems

Martin Kaupp

Angewandte Chemie Intl Edit, 2001, 40, 3534
DOI: 10.1002/1521-3773(20011001)40:19<3534::AID-ANIE3534>3.0.CO;2-#

Atomic-number dependence of relativistic effects on chemical bonding using the non-relativistic and relativistic discrete-variational Xα methods

Jun Onoe, Rika Sekine, Kazuo Takeuchi, Hirohide Nakamatsu, Takeshi Mukoyama and Hirohiko Adachi

Chemical Physics Letters, 1994, 217, 61
DOI: 10.1016/0009-2614(93)E1343-F

Potential energy surfaces of Lawrencium and Nobelium dihydrides (LrH2 and NoH2)

K. Balasubramanian

The Journal of Chemical Physics, 2002, 116, 3568
DOI: 10.1063/1.1446029

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules

Susi Lehtola

Int J of Quantum Chemistry, 2019, 119
DOI: 10.1002/qua.25968

Direct-potential-fit analysis of new infrared and UV/visible AΣ+1-XΣ+1 emission spectra of AgH and AgD

Robert J. Le Roy, Dominique R. T. Appadoo, Kevin Anderson, Alireza Shayesteh, Iouli E. Gordon and Peter F. Bernath

The Journal of Chemical Physics, 2005, 123
DOI: 10.1063/1.2064947

Multireference configuration interaction study on the potential energy curves and radiative lifetimes of low-lying excited states of CdH+ cation

Xiaomei Zhang, Guiying Liang, Rui Li, Dandan Shi, Yuchen Liu, Xueshen Liu, Haifeng Xu and Bing Yan

Chemical Physics, 2014, 443, 142
DOI: 10.1016/j.chemphys.2014.09.003

Therα-structure and anisotropy of the Hg-C indirect coupling constant of methylmercury nitrate dissolved in nematic and lyotropic liquid crystals

J. Jokisaari, K. Räisänen, J. Kuonanoja, P. Pyykkö and L. Lajunen

Molecular Physics, 1980, 39, 715
DOI: 10.1080/00268978000100611