Volume 547; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 547; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 547; Issue 1-3

1

Weights of the total spins for systems of permutational symmetry adapted spin-1 particles

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 120 KB

english, 2001

2

The effect of rotations around all 11 single bonds in the unit cell of nylon-11 on the free energy of a disordered chain

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 88 KB

english, 2001

3

On the VB adiabatic–diabatic picture of bonding in CO2+

Rudolf Polák, Jiřı́ Čı́žek

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 209 KB

english, 2001

4

Externally corrected linear coupled cluster approach (ecLCCSD): application to excited states

Josep Planelles, Guillermo Peris

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 101 KB

english, 2001

5

The change of picture of the Hellmann–Feynman force operator in approximate relativistic methods

Vladimir Kellö, Andrzej J. Sadlej

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 189 KB

english, 2001

6

Dependence of state-universal coupled-cluster energies on the model-space-defining orbitals for states of varying quasidegeneracy

K. Jankowski, L. Meissner, K. Rubiniec

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

7

Benchmark study of potential energies and vibrational levels using the reduced multireference coupled cluster method. The HF molecule

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 142 KB

english, 2001

8

A critical comparison of theoretical and experimental electronic spectrum and potential energy curves of HF molecule and its positive and negative ions

Rajat K. Chaudhuri, Karl F. Freed, Samuel A. Abrash, Davin M. Potts

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 186 KB

english, 2001

9

Generalized space translation and new numerical methods for time-dependent Schroedinger equations of molecules in intense laser fields

André D. Bandrauk, HuiZhong Lu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 321 KB

english, 2001

10

Origin of the high basicity of 2,7-dimethoxy-1,8-bis(dimethylamino)naphthalene: implications for enzyme catalysis

Hong Guo, Dennis R. Salahub

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 145 KB

english, 2001

11

Autoreplicators and hypercycles in typogenetics

V. Kvasnicka, J. Pospichal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 658 KB

english, 2001

12

Inversion splittings of SiH3−. An ab initio study

V Špirko, W.P Kraemer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 88 KB

english, 2001

13

On the convergence of the coupled-cluster sequence: the H8 model

P.R. Surján, M. Kállay

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 100 KB

english, 2001

14

Alternating V(2), V(11) sequential discrimination in the {c⊗[λ],[λ′][λ′]} decompositional mappings defining the bipartite ((n=2μ)−limit)⊗[μ](Sn) inner phlethsyms

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 131 KB

english, 2001

15

Well-tempered model core potentials for groups 17 and 18

Jonathan Y Mane, Mariusz Klobukowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 97 KB

english, 2001

16

A direct generalized Bloch approach: ground and excited states of C2

H. Meißner, I. Ema

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 252 KB

english, 2001

17

Extension of the method of moments of coupled-cluster equations to a multireference wave operator formalism

Karol Kowalski, Piotr Piecuch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 242 KB

english, 2001

18

Fast approximation of the first-order intermolecular interaction energy: ab initio calculations using biorthogonal orbitals

Thierry Visentin, Christine Cézard, Gaétan Weck, Elise Kochanski, Lilyane Padel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 223 KB

english, 2001

19

Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO

Miroslav Medved’, Miroslav Urban, Vladimı́r Kellö, Geerd H.F. Diercksen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 131 KB

english, 2001

20

State-specific Brillouin–Wigner multireference coupled cluster study of the F2 molecule: assessment of the a posteriori size-extensivity correction

Jiřı́ Pittner, Jan Šmydke, Petr Čársky, Ivan Hubač

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 83 KB

english, 2001

21

Symmetric group approach to spin-dependent CI

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 139 KB

english, 2001

22

Towards a general multireference coupled cluster method: automated implementation of open-shell CCSD method for doublet states

Marcel Nooijen, Victor Lotrich

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 157 KB

english, 2001

23

Coupled cluster study of the triple bond

Monika Musiał, Stanisław A. Kucharski, Rodney J. Bartlett

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 113 KB

english, 2001

24

On the use of many-body perturbation theory and quantum-electrodynamics in molecular electronic structure theory

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 132 KB

english, 2001

25

Symmetry-adapted perturbation theory with regularized Coulomb potential

Konrad Patkowski, Bogumil Jeziorski, Krzysztof Szalewicz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 160 KB

english, 2001

26

Electrical influence on molecular conformation in glyoxal and glycine

Kimberly Shuler, Clifford E. Dykstra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 250 KB

english, 2001

27

Anisotropic polarizabilities and hyperpolarizabilities of second-period cations

Ajit J. Thakkar, Abhijit K. Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 81 KB

english, 2001

28

Dedication

Ajit Thakkar, Clifford Dykstra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 45 KB

english, 2001

29

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

File:

PDF, 23 KB

2001

30

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 55 KB

english, 2001