-
3
-
-
0000964289
-
High-resolution infrared spectroscopy of weakly bound molecular complexes
-
Nesbitt DJ. High-resolution infrared spectroscopy of weakly bound molecular complexes. Chem Rev 1988, 88:843.
-
(1988)
Chem Rev
, vol.88
, pp. 843
-
-
Nesbitt, D.J.1
-
4
-
-
0347698522
-
From intermolecular potentials to the spectra of van der Waals molecules, and vice versa
-
van der Avoird A, Wormer PES, Moszynski R. From intermolecular potentials to the spectra of van der Waals molecules, and vice versa. Chem Rev 1994, 94:1931.
-
(1994)
Chem Rev
, vol.94
, pp. 1931
-
-
van der Avoird, A.1
Wormer, P.E.S.2
Moszynski, R.3
-
5
-
-
0034318607
-
Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes
-
Wormer PES, van der Avoird A. Intermolecular potentials, internal motions, and spectra of van der Waals and hydrogen-bonded complexes. Chem Rev 2000, 100:4109.
-
(2000)
Chem Rev
, vol.100
, pp. 4109
-
-
Wormer, P.E.S.1
van der Avoird, A.2
-
11
-
-
79951896007
-
-
Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer.
-
Dawes R, Wang X-G, Jasper AW, Carrington T, Jr. Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer. J Chem Phys 2010, 133:144306.
-
(2010)
J Chem Phys
, vol.133
, pp. 144306
-
-
Dawes, R.1
Wang, X.-G.2
Jasper, A.W.3
Carrington Jr., T.4
-
12
-
-
0007041225
-
Quantum dynamics of non-rigid systems comprising two polyatomic fragments
-
Brocks G, van der Avoird A, Sutcliffe BT, Tennyson J. Quantum dynamics of non-rigid systems comprising two polyatomic fragments. Mol Phys 1983, 50:1025.
-
(1983)
Mol Phys
, vol.50
, pp. 1025
-
-
Brocks, G.1
van der Avoird, A.2
Sutcliffe, B.T.3
Tennyson, J.4
-
13
-
-
36149004990
-
Quantum-mechanically correct form of Hamiltonian function for conservative systems
-
Podolsky B. Quantum-mechanically correct form of Hamiltonian function for conservative systems. Phys Rev 1928, 32:812.
-
(1928)
Phys Rev
, vol.32
, pp. 812
-
-
Podolsky, B.1
-
14
-
-
0000663960
-
Momentum, quasi-momentum and Hamiltonian operators in terms of arbitrary curvilinear coordinates, with special emphasis on molecular Hamiltonians
-
Nauts A, Chapuisat X. Momentum, quasi-momentum and Hamiltonian operators in terms of arbitrary curvilinear coordinates, with special emphasis on molecular Hamiltonians. Mol Phys 1985, 55:1287.
-
(1985)
Mol Phys
, vol.55
, pp. 1287
-
-
Nauts, A.1
Chapuisat, X.2
-
15
-
-
0011772259
-
-
Brunet J-P. Exact quantum molecular Hamiltonians.
-
Chapuisat X, Nauts A, Brunet J-P. Exact quantum molecular Hamiltonians. Mol Phys 1991, 72:1.
-
(1991)
Mol Phys
, vol.72
, pp. 1
-
-
Chapuisat, X.1
Nauts, A.2
-
16
-
-
0001748486
-
N-body quantum-mechanical Hamiltonians: extrapotential terms
-
Chapuisat X, Belfhal A, Nauts A. N-body quantum-mechanical Hamiltonians: extrapotential terms. J Mol Spectrosc 1991, 149:274.
-
(1991)
J Mol Spectrosc
, vol.149
, pp. 274
-
-
Chapuisat, X.1
Belfhal, A.2
Nauts, A.3
-
17
-
-
0000635105
-
Vector parametrization of the N-body problem in quantum mechanics: polyspherical coordinates
-
Chapuisat X, Iung C. Vector parametrization of the N-body problem in quantum mechanics: polyspherical coordinates. Phys Rev A 1992, 45:6217.
-
(1992)
Phys Rev A
, vol.45
, pp. 6217
-
-
Chapuisat, X.1
Iung, C.2
-
18
-
-
0000921598
-
Vector parametrization of the N-atom problem in quantum mechanics. I. Jacobi vectors
-
Gatti F, Iung C, Menou M, Justum Y, Nauts A, Chapuisat X. Vector parametrization of the N-atom problem in quantum mechanics. I. Jacobi vectors. J Chem Phys 1998, 108:8804.
-
(1998)
J Chem Phys
, vol.108
, pp. 8804
-
-
Gatti, F.1
Iung, C.2
Menou, M.3
Justum, Y.4
Nauts, A.5
Chapuisat, X.6
-
19
-
-
0033178299
-
Vector parametrization of the N-atom problem in quantum mechanics with non-orthogonal coordinates
-
Iung C, Gatti F, Viel A, Chapuisat X. Vector parametrization of the N-atom problem in quantum mechanics with non-orthogonal coordinates. Phys Chem Chem Phys 1999, 1:3377.
-
(1999)
Phys Chem Chem Phys
, vol.1
, pp. 3377
-
-
Iung, C.1
Gatti, F.2
Viel, A.3
Chapuisat, X.4
-
21
-
-
84987159033
-
A general treatment of vibration-rotation coordinates for triatomic molecules
-
Sutcliffe BT, Tennyson J. A general treatment of vibration-rotation coordinates for triatomic molecules. Int J Quantum Chem 1991, 39:183.
-
(1991)
Int J Quantum Chem
, vol.39
, pp. 183
-
-
Sutcliffe, B.T.1
Tennyson, J.2
-
23
-
-
0001200424
-
The Hamiltonian for a weakly interacting trimer of polyatomic monomers
-
Xantheas SS, Sutcliffe BT. The Hamiltonian for a weakly interacting trimer of polyatomic monomers. J Chem Phys 1995, 103:8022.
-
(1995)
J Chem Phys
, vol.103
, pp. 8022
-
-
Xantheas, S.S.1
Sutcliffe, B.T.2
-
24
-
-
0002586295
-
The derivation of vibration-rotation kinetic energy operators, in internal coordinates
-
Handy NC. The derivation of vibration-rotation kinetic energy operators, in internal coordinates. Mol Phys 1987, 61:207.
-
(1987)
Mol Phys
, vol.61
, pp. 207
-
-
Handy, N.C.1
-
25
-
-
0000300358
-
Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations
-
Mladenović M. Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations. J Chem Phys 2000, 112:1070.
-
(2000)
J Chem Phys
, vol.112
, pp. 1070
-
-
Mladenović, M.1
-
26
-
-
0000349934
-
Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. II. Nonorthogonal descriptions of internal molecular geometry
-
Mladenović M. Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. II. Nonorthogonal descriptions of internal molecular geometry. J Chem Phys 2000, 112:1082.
-
(2000)
J Chem Phys
, vol.112
, pp. 1082
-
-
Mladenović, M.1
-
27
-
-
36449005067
-
A simple method for the derivation of exact quantum-mechanical vibration-rotation Hamiltonians in terms of internal coordinates
-
Lukka TJ. A simple method for the derivation of exact quantum-mechanical vibration-rotation Hamiltonians in terms of internal coordinates. J Chem Phys 1995, 102:3945.
-
(1995)
J Chem Phys
, vol.102
, pp. 3945
-
-
Lukka, T.J.1
-
28
-
-
0000112124
-
A general discrete variable method to calculate vibrational energy levels of three- and four-atom molecules
-
Bramley MJ, Carrington T, Jr. A general discrete variable method to calculate vibrational energy levels of three- and four-atom molecules. J Chem Phys 1993, 99:8519.
-
(1993)
J Chem Phys
, vol.99
, pp. 8519
-
-
Bramley, M.J.1
Carrington Jr., T.2
-
29
-
-
0000677365
-
The analytical representation of electronic potential-energy surfaces
-
Schatz G. The analytical representation of electronic potential-energy surfaces. ReV Mod Phys 1989, 61:669.
-
(1989)
ReV Mod Phys
, vol.61
, pp. 669
-
-
Schatz, G.1
-
30
-
-
4143054706
-
Potential energy surfaces for polyatomic reaction dynamics
-
Truhlar D, Steckler R, Gordon M. Potential energy surfaces for polyatomic reaction dynamics. Chem Rev 1987, 87:217.
-
(1987)
Chem Rev
, vol.87
, pp. 217
-
-
Truhlar, D.1
Steckler, R.2
Gordon, M.3
-
32
-
-
0001557769
-
A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide
-
Kuhn B, Rizzo T, Luckhaus D, Quack M, Suhm M. A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide. J Chem Phys 1999, 111:2565.
-
(1999)
J Chem Phys
, vol.111
, pp. 2565
-
-
Kuhn, B.1
Rizzo, T.2
Luckhaus, D.3
Quack, M.4
Suhm, M.5
-
33
-
-
84975722559
-
2 and its isotopomers from quantum Monte Carlo calculations
-
2 and its isotopomers from quantum Monte Carlo calculations. J Chem Phys 1991, 95:28.
-
(1991)
J Chem Phys
, vol.95
, pp. 28
-
-
Quack, M.1
Suhm, M.2
-
34
-
-
0001762617
-
Potential energy surface and vibrational-rotational energy levels of hydrogen peroxide
-
Koput J, Carter S, Handy N. Potential energy surface and vibrational-rotational energy levels of hydrogen peroxide. J Phys Chem A 1998, 102:6325.
-
(1998)
J Phys Chem A
, vol.102
, pp. 6325
-
-
Koput, J.1
Carter, S.2
Handy, N.3
-
36
-
-
33646420352
-
A nested molecule-independent neural network approach for high-quality potential fits
-
Manzhos S, Wang X, Dawes R, Carrington T. A nested molecule-independent neural network approach for high-quality potential fits. J Phys Chem 2006, 110:5295-5304.
-
(2006)
J Phys Chem
, vol.110
, pp. 5295-5304
-
-
Manzhos, S.1
Wang, X.2
Dawes, R.3
Carrington, T.4
-
37
-
-
0036882785
-
Molecular potential-energy surfaces for chemical reaction dynamics
-
Collins M. Molecular potential-energy surfaces for chemical reaction dynamics. Theor Chem Acc 2002, 108:313.
-
(2002)
Theor Chem Acc
, vol.108
, pp. 313
-
-
Collins, M.1
-
38
-
-
4944240292
-
Interpolating moving least-squares methods for fitting potential energy surfaces: applications to classical dynamics calculations
-
Guo Y, Kawano A, Thompson DL, Wagner AF, Minkoff M. Interpolating moving least-squares methods for fitting potential energy surfaces: applications to classical dynamics calculations. J Chem Phys 2004, 121:5091.
-
(2004)
J Chem Phys
, vol.121
, pp. 5091
-
-
Guo, Y.1
Kawano, A.2
Thompson, D.L.3
Wagner, A.F.4
Minkoff, M.5
-
39
-
-
0001048066
-
Constructing multidimensional molecular potential energy surfaces from ab initio data
-
Hollebeek T, Ho T-S, Rabitz H. Constructing multidimensional molecular potential energy surfaces from ab initio data. Annu Rev Phys Chem 1999, 50:537.
-
(1999)
Annu Rev Phys Chem
, vol.50
, pp. 537
-
-
Hollebeek, T.1
Ho, T.-S.2
Rabitz, H.3
-
40
-
-
0142116247
-
Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: application to multidimensional potential energy surface construction
-
Ho T-S, Rabitz H. Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: application to multidimensional potential energy surface construction. J Chem Phys 2003, 119:6433.
-
(2003)
J Chem Phys
, vol.119
, pp. 6433
-
-
Ho, T.-S.1
Rabitz, H.2
-
41
-
-
0000133015
-
Iterative and direct methods employing distributed approximating functionals for the reconstruction of a potential energy surface from its sampled values
-
Szalay V. Iterative and direct methods employing distributed approximating functionals for the reconstruction of a potential energy surface from its sampled values. J Chem Phys 1999, 111:8804.
-
(1999)
J Chem Phys
, vol.111
, pp. 8804
-
-
Szalay, V.1
-
42
-
-
22944464406
-
Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks
-
Raff LM, Malshe M, Hagan MT, Doughan DI, Rockey MG, Komanduri R. Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks. J Chem Phys 2005, 122:084104.
-
(2005)
J Chem Phys
, vol.122
, pp. 084104
-
-
Raff, L.M.1
Malshe, M.2
Hagan, M.T.3
Doughan, D.I.4
Rockey, M.G.5
Komanduri, R.6
-
43
-
-
4444243883
-
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
-
Lorenz S, Gross A, Scheffler M. Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks. Chem Phys Lett 2004, 395:210.
-
(2004)
Chem Phys Lett
, vol.395
, pp. 210
-
-
Lorenz, S.1
Gross, A.2
Scheffler, M.3
-
44
-
-
33748257982
-
A random-sampling high dimensional model representation neural network for building potential energy surfaces
-
Manzhos S, Carrington T, Jr. A random-sampling high dimensional model representation neural network for building potential energy surfaces. J Chem Phys 2006, 125:084109.
-
(2006)
J Chem Phys
, vol.125
, pp. 084109
-
-
Manzhos, S.1
Carrington Jr., T.2
-
45
-
-
0001608843
-
Vibrational energy levels of formaldehyde calculated from an internal coordinate hamiltonian using the Lanczos algorithm
-
McNichols A, Carrington T, Jr. Vibrational energy levels of formaldehyde calculated from an internal coordinate hamiltonian using the Lanczos algorithm. Chem Phys Lett 1993, 202:464.
-
(1993)
Chem Phys Lett
, vol.202
, pp. 464
-
-
McNichols, A.1
Carrington Jr., T.2
-
46
-
-
0041431247
-
Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with a split Wigner pseudo spectral approach
-
Leforestier C, Braly LB, Liu K, Elroy MJ, Saykally RJ. Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with a split Wigner pseudo spectral approach. J Chem Phys 1997, 106:8527.
-
(1997)
J Chem Phys
, vol.106
, pp. 8527
-
-
Leforestier, C.1
Braly, L.B.2
Liu, K.3
Elroy, M.J.4
Saykally, R.J.5
-
47
-
-
0035578236
-
Six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer
-
Wang X-G, Carrington T, Jr. Six-dimensional variational calculation of the bending energy levels of HF trimer and DF trimer. J Chem Phys 2001, 115:9781.
-
(2001)
J Chem Phys
, vol.115
, pp. 9781
-
-
Wang, X.-G.1
Carrington Jr., T.2
-
48
-
-
0038031782
-
A finite basis representation Lanczos calculation of the bend energy levels of methane
-
Wang X-G, Carrington T, Jr. A finite basis representation Lanczos calculation of the bend energy levels of methane. J Chem Phys 2003, 118:6946.
-
(2003)
J Chem Phys
, vol.118
, pp. 6946
-
-
Wang, X.-G.1
Carrington Jr., T.2
-
49
-
-
0032050225
-
Discrete energy representation and generalized propagation of physical systems
-
Chen R, Guo H. Discrete energy representation and generalized propagation of physical systems. J Chem Phys 1998, 108:6068.
-
(1998)
J Chem Phys
, vol.108
, pp. 6068
-
-
Chen, R.1
Guo, H.2
-
50
-
-
0036069151
-
A general variational algorithm to calculate vibrational energy levels of tetraatomic molecules
-
Yu H-G, Muckerman TJ. A general variational algorithm to calculate vibrational energy levels of tetraatomic molecules. J Mol Spectrosc 2002, 214:11.
-
(2002)
J Mol Spectrosc
, vol.214
, pp. 11
-
-
Yu, H.-G.1
Muckerman, T.J.2
-
51
-
-
10944270135
-
Variational vibrational calculations using high-order anharmonic force fields
-
Czako G, Furtenbacher T, Csaszar AG, Szalay V. Variational vibrational calculations using high-order anharmonic force fields. Mol Phys 2004, 102:2411.
-
(2004)
Mol Phys
, vol.102
, pp. 2411
-
-
Czako, G.1
Furtenbacher, T.2
Csaszar, A.G.3
Szalay, V.4
-
52
-
-
0002049021
-
Perturbation theory for the normal coordinate Hamiltonian
-
Narahari Rao K, ed. Orlando, Florida: Academic Press
-
Aliev MR, Watson JKG. Perturbation theory for the normal coordinate Hamiltonian. Narahari Rao K, ed. Molecular Spectroscopy: Modern Research. Vol III; Orlando, Florida: Academic Press; 1985, 1-67.
-
(1985)
Molecular Spectroscopy: Modern Research
, vol.3
, pp. 1-67
-
-
Aliev, M.R.1
Watson, J.K.G.2
-
54
-
-
84945599356
-
Simplification of the molecular vibration-rotation Hamiltonian
-
Watson GKJ. Simplification of the molecular vibration-rotation Hamiltonian. Mol Phys 1968, 15:479-490.
-
(1968)
Mol Phys
, vol.15
, pp. 479-490
-
-
Watson, G.K.J.1
-
55
-
-
70449367070
-
Exact and constrained kinetic energy operators for polyatomic molecules: the polyspherical approach
-
Gatti F, Iung C. Exact and constrained kinetic energy operators for polyatomic molecules: the polyspherical approach. Phys Rep 2009, 484:1.
-
(2009)
Phys Rep
, vol.484
, pp. 1
-
-
Gatti, F.1
Iung, C.2
-
56
-
-
0004161642
-
-
New York: John Wiley & Sons
-
Zare RN. Angular Momentum. New York: John Wiley & Sons; 1988.
-
(1988)
Angular Momentum
-
-
Zare, R.N.1
-
57
-
-
0034319287
-
A simple method for deriving kinetic energy operators
-
Wang X-G, Carrington T, Jr. A simple method for deriving kinetic energy operators. J Chem Phys 2000, 113:7097.
-
(2000)
J Chem Phys
, vol.113
, pp. 7097
-
-
Wang, X.-G.1
Carrington Jr., T.2
-
60
-
-
0005334186
-
A pseudo-spectral algorithm for the computation of transitional-mode eigenfunctions in loose transition states
-
Smith SC. A pseudo-spectral algorithm for the computation of transitional-mode eigenfunctions in loose transition states. Chem Phys Lett 1995, 243:359.
-
(1995)
Chem Phys Lett
, vol.243
, pp. 359
-
-
Smith, S.C.1
-
61
-
-
0037109591
-
New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms
-
Wang X-G, Carrington T, Jr. New ideas for using contracted basis functions with a Lanczos eigensolver for computing vibrational spectra of molecules with four or more atoms. J Chem Phys 2002, 117:6923.
-
(2002)
J Chem Phys
, vol.117
, pp. 6923
-
-
Wang, X.-G.1
Carrington Jr., T.2
-
62
-
-
4344688264
-
Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane
-
Wang X-G, Carrington T, Jr. Contracted basis Lanczos methods for computing numerically exact rovibrational levels of methane. J Chem Phys 2004, 121:2937.
-
(2004)
J Chem Phys
, vol.121
, pp. 2937
-
-
Wang, X.-G.1
Carrington Jr., T.2
-
67
-
-
0001608843
-
Vibrational energy levels of formaldehyde calculated from an internal coordinate Hamiltonian using the Lanczos algorithm
-
McNichols A, Carrington T, Jr. Vibrational energy levels of formaldehyde calculated from an internal coordinate Hamiltonian using the Lanczos algorithm. Chem Phys Lett 1993, 202:464.
-
(1993)
Chem Phys Lett
, vol.202
, pp. 464
-
-
McNichols, A.1
Carrington Jr., T.2
-
68
-
-
0001161048
-
Quantum mechanical study of the Ã1A''→1Σ+ sep spectrumfor HCN
-
Bentley JA, Brunet J-P, Wyatt RE, Friesner RA, Leforestier C. Quantum mechanical study of the Ã1A''→1Σ+ sep spectrumfor HCN. Chem Phys Lett 1989, 161:393.
-
(1989)
Chem Phys Lett
, vol.161
, pp. 393
-
-
Bentley, J.A.1
Brunet, J.-P.2
Wyatt, R.E.3
Friesner, R.A.4
Leforestier, C.5
-
69
-
-
36449007316
-
Calculation of triatomic vibrational eigenstates: product or contracted basis sets, Lanczos or conventional eigensolvers? What is the most efficient combination
-
Bramley MJ, Carrington T, Jr. Calculation of triatomic vibrational eigenstates: product or contracted basis sets, Lanczos or conventional eigensolvers? What is the most efficient combination? J Chem Phys 1994, 101:8494.
-
(1994)
J Chem Phys
, vol.101
, pp. 8494
-
-
Bramley, M.J.1
Carrington Jr., T.2
-
70
-
-
0000031087
-
Bound state eigenfunctions from wave packets: time→energy resolution
-
Neuhauser D. Bound state eigenfunctions from wave packets: time→energy resolution. J Chem Phys 1990, 93:2611.
-
(1990)
J Chem Phys
, vol.93
, pp. 2611
-
-
Neuhauser, D.1
-
71
-
-
0032022456
-
Vibrational eigenstates of four-atom molecules: a parallel strategy employing the implicitly restarted Lanczos method
-
Lehoucq RB, Gray SK, Zhang D-H, Light JC. Vibrational eigenstates of four-atom molecules: a parallel strategy employing the implicitly restarted Lanczos method. Comput Phys Commun 1998, 109:15.
-
(1998)
Comput Phys Commun
, vol.109
, pp. 15
-
-
Lehoucq, R.B.1
Gray, S.K.2
Zhang, D.-H.3
Light, J.C.4
-
72
-
-
0000796924
-
Calculation of the rotation-vibration states of water up to dissociation
-
Mussa HY, Tennyson J. Calculation of the rotation-vibration states of water up to dissociation. J Chem Phys 1998, 109:10885.
-
(1998)
J Chem Phys
, vol.109
, pp. 10885
-
-
Mussa, H.Y.1
Tennyson, J.2
-
73
-
-
36449006911
-
Extraction, through filter-diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short-time segment of a signal. I. Theory and application to a quantum-dynamics model
-
Wall MR, Neuhauser D. Extraction, through filter-diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short-time segment of a signal. I. Theory and application to a quantum-dynamics model. J Chem Phys 1995, 102:8011.
-
(1995)
J Chem Phys
, vol.102
, pp. 8011
-
-
Wall, M.R.1
Neuhauser, D.2
-
74
-
-
0013489388
-
Spectral projection approach to the quantum scattering calculations
-
Mandelshtam VA, Taylor HS. Spectral projection approach to the quantum scattering calculations. J Chem Phys 1995, 102:7390.
-
(1995)
J Chem Phys
, vol.102
, pp. 7390
-
-
Mandelshtam, V.A.1
Taylor, H.S.2
-
75
-
-
0001360015
-
A low-storage filter diagonalization method for quantum eigenenergy calculation or for spectral analysis of time signals
-
Mandelshtam VA, Taylor HS. A low-storage filter diagonalization method for quantum eigenenergy calculation or for spectral analysis of time signals. J Chem Phys 1997, 106:5085.
-
(1997)
J Chem Phys
, vol.106
, pp. 5085
-
-
Mandelshtam, V.A.1
Taylor, H.S.2
-
77
-
-
0001001702
-
A generalized version of the recursive residue generation method for vector computers
-
Friesner RA, Wyatt RE, Hempel C, Criner B. A generalized version of the recursive residue generation method for vector computers. Comp J Phys 1986, 64:220.
-
(1986)
Comp J Phys
, vol.64
, pp. 220
-
-
Friesner, R.A.1
Wyatt, R.E.2
Hempel, C.3
Criner, B.4
-
78
-
-
36549095147
-
New method for calculating wave packet dynamics: strongly coupled surfaces and the adiabatic basis
-
Manthe U, Koeppel H. New method for calculating wave packet dynamics: strongly coupled surfaces and the adiabatic basis. J Chem Phys 1990, 93:345.
-
(1990)
J Chem Phys
, vol.93
, pp. 345
-
-
Manthe, U.1
Koeppel, H.2
-
81
-
-
36449007972
-
Pseudospectral method for solving the time-dependent Schrödinger equation in spherical coordinates
-
Corey GC, Lemoine D. Pseudospectral method for solving the time-dependent Schrödinger equation in spherical coordinates. J Chem Phys 1992, 97:4115.
-
(1992)
J Chem Phys
, vol.97
, pp. 4115
-
-
Corey, G.C.1
Lemoine, D.2
-
83
-
-
0041431247
-
Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with a split Wigner pseudo spectral approach
-
Leforestier C, Braly LB, Liu K, Elrod MJ, Saykally RJ. Fully coupled six-dimensional calculations of the water dimer vibration-rotation-tunneling states with a split Wigner pseudo spectral approach. J Chem Phys 1997, 106:8527.
-
(1997)
J Chem Phys
, vol.106
, pp. 8527
-
-
Leforestier, C.1
Braly, L.B.2
Liu, K.3
Elrod, M.J.4
Saykally, R.J.5
-
84
-
-
0035868441
-
Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers
-
Chen R, Ma G, Guo H. Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers. J Chem Phys 2001, 114:4763.
-
(2001)
J Chem Phys
, vol.114
, pp. 4763
-
-
Chen, R.1
Ma, G.2
Guo, H.3
-
85
-
-
0000229685
-
Discrete variable representations and their utilization
-
Light JC, Carrington T. Discrete variable representations and their utilization. Adv Chem Phys 2000, 114:263-310.
-
(2000)
Adv Chem Phys
, vol.114
, pp. 263-310
-
-
Light, J.C.1
Carrington, T.2
-
86
-
-
0000362511
-
Modified heliocentric coordinates for particle dynamics
-
Smith FT. Modified heliocentric coordinates for particle dynamics. Phys Rev Lett 1980, 45:1157.
-
(1980)
Phys Rev Lett
, vol.45
, pp. 1157
-
-
Smith, F.T.1
-
87
-
-
0035101255
-
A symmetry-adapted Lanczos method for calculating energy levels with different symmetries from a single set of iterations
-
Wang X-G, Carrington T, Jr. A symmetry-adapted Lanczos method for calculating energy levels with different symmetries from a single set of iterations. J Chem Phys 2001, 114:1473.
-
(2001)
J Chem Phys
, vol.114
, pp. 1473
-
-
Wang, X.-G.1
Carrington Jr., T.2
-
88
-
-
0035108178
-
A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation
-
Chen R, Guo H. A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation. J Chem Phys 2001, 114:1467.
-
(2001)
J Chem Phys
, vol.114
, pp. 1467
-
-
Chen, R.1
Guo, H.2
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