Effect of nonadiabaticity of electron-vibrational motions on the energy of electron-vibrational states of polyatomic molecules

V. I. Baranov; Yu. V. Nefedov

doi:10.1007/bf00659818

Effect of nonadiabaticity of electron-vibrational motions on the energy of electron-vibrational states of polyatomic molecules

Journal of Applied Spectroscopy ◽

10.1007/bf00659818 ◽

1987 ◽

Vol 47 (5) ◽

pp. 1169-1174

Author(s):

V. I. Baranov ◽

Yu. V. Nefedov

Keyword(s):

Polyatomic Molecules ◽

Vibrational States

CALCULATION OF SELECTED HIGHLY EXCITED VIBRATIONAL STATES OF POLYATOMIC MOLECULES BY THE DAVIDSON ALGORITHM

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633603000677 ◽

2003 ◽

Vol 02 (04) ◽

pp. 609-620 ◽

Cited By ~ 13

Author(s):

FABIENNE RIBEIRO ◽

CHRISTOPHE IUNG ◽

CLAUDE LEFORESTIER

Keyword(s):

Energy Levels ◽

Normal Modes ◽

Chem Phys ◽

Polyatomic Molecules ◽

Zero Order ◽

Basis Set ◽

Vibrational States ◽

Diagonalization Method ◽

Davidson Algorithm ◽

High Overtone

We described an improved version of a modified Davidson scheme previously introduced (F. Ribeiro, C. Iung and C. Leforestier, Chem. Phys. Lett.362, 199 (2002)), aimed at computing highly excited energy levels of polyatomic molecules. The key ingredient is a prediagonalization-perturbation step performed on a subspace of a curvilinear normal modes basis set (including diagonal anharmonicities). The efficiency of the method is demonstrated by computing the lowest 350 vibrational states of A′ symmetry of the HFCO molecule. Also shown is the possibility to restrict the calculation to selected energy levels, based on their zero-order description. This State Filtered Diagonalization method is illustrated on a high overtone (7ν5) of the OCF bend, and on the few energy levels (20) which have been experimentally assigned up to 5000 cm -1 of excitation energy.

Semi-quantitative investigation of a nonadiabatic problem in the theory of electron—vibrational states of polyatomic molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(86)85001-1 ◽

1986 ◽

Vol 148 (1-2) ◽

pp. 1-23 ◽

Cited By ~ 11

Author(s):

L.A. Gribov ◽

V.I. Baranov ◽

Yu.V. Nefedov

Keyword(s):

Polyatomic Molecules ◽

Vibrational States ◽

Quantitative Investigation

Time-Resolved Raman Spectroscopy of Highly Excited Vibrational States of Polyatomic Molecules

Springer Proceedings in Physics - Time-Resolved Vibrational Spectroscopy ◽

10.1007/978-3-642-47541-2_11 ◽

1985 ◽

pp. 53-57

Author(s):

V. S. Letokhov ◽

E. A. Ryabov

Keyword(s):

Raman Spectroscopy ◽

Polyatomic Molecules ◽

Vibrational States ◽

Time Resolved ◽

Highly Excited Vibrational States

Simple models of the density of vibrational states in polyatomic molecules

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793110040019 ◽

2010 ◽

Vol 4 (4) ◽

pp. 527-531

Author(s):

M. L. Strekalov

Keyword(s):

Polyatomic Molecules ◽

Vibrational States ◽

Simple Models

Direct calculation of anharmonic vibrational states of polyatomic molecules using potential energy surfaces calculated from density functional theory

The Journal of Chemical Physics ◽

10.1063/1.480833 ◽

2000 ◽

Vol 112 (6) ◽

pp. 2598-2604 ◽

Cited By ~ 65

Author(s):

Nicholas J. Wright ◽

R. Benny Gerber

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Direct Calculation ◽

Polyatomic Molecules ◽

Vibrational States ◽

Functional Theory ◽

Energy Surfaces

The Vibration‐Rotation Energy Levels of Polyatomic Molecules II. Perturbations Due to Nearby Vibrational States

The Journal of Chemical Physics ◽

10.1063/1.1749846 ◽

1936 ◽

Vol 4 (5) ◽

pp. 313-316 ◽

Cited By ~ 63

Author(s):

E. Bright Wilson

Keyword(s):

Energy Levels ◽

Polyatomic Molecules ◽

Vibrational States ◽

Vibration Rotation ◽

Rotation Energy

Direct calculation of anharmonic vibrational states of polyatomic molecules using density functional theory: spectroscopic tests of recently developed functionals

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00597-2 ◽

2000 ◽

Vol 324 (1-3) ◽

pp. 206-212 ◽

Cited By ~ 28

Author(s):

Nicholas J. Wright ◽

R. Benny Gerber ◽

David J. Tozer

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Direct Calculation ◽

Polyatomic Molecules ◽

Vibrational States ◽

Functional Theory

Excited vibrational states of polyatomic molecules: the semiclassical self-consistent field approach

The Journal of Physical Chemistry ◽

10.1021/j100273a008 ◽

1986 ◽

Vol 90 (1) ◽

pp. 20-30 ◽

Cited By ~ 137

Author(s):

Mark A. Ratner ◽

R. B. Gerber

Keyword(s):

Polyatomic Molecules ◽

Vibrational States ◽

Field Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Self-Consistent Field and Statistical Wavefunction Methods for Excited Vibrational States of Polyatomic Molecules

The Jerusalem Symposia on Quantum Chemistry and Biochemistry - Intramolecular Dynamics ◽

10.1007/978-94-009-7927-7_12 ◽

1982 ◽

pp. 171-190

Author(s):

R. B. Gerber ◽

Victoria Buch ◽

Mark A. Ratner

Keyword(s):

Polyatomic Molecules ◽

Vibrational States ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Wavefunction Methods

Statistical wavefunction method for highly excited vibrational states of polyatomic molecules

Chemical Physics Letters ◽

10.1016/0009-2614(82)83396-4 ◽

1982 ◽

Vol 89 (2) ◽

pp. 171-173 ◽

Cited By ~ 9

Author(s):

R.B. Gerber ◽

Victoria Buch ◽

M.A. Ratner

Keyword(s):

Polyatomic Molecules ◽

Vibrational States ◽

Highly Excited Vibrational States