Numerical convergence of the Sinc discrete variable representation for solving molecular vibrational states with a conical intersection in adiabatic representation

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/cjcp1812275 ◽

2019 ◽

Vol 32 (3) ◽

pp. 333-342 ◽

Author(s):

Hai-mei Shi ◽

Guang-hai Guo ◽

Zhi-gang Sun

Keyword(s):

Conical Intersection ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Numerical Convergence ◽

Adiabatic Representation ◽

Variable Representation

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Optical potential discrete variable representation method in the adiabatic representation Application to the CO(B $\mathsf{^{1}\Sigma^{+}}$ -D' $\mathsf{^{1}\Sigma^{+}, J=0})$ predissociation process

The European Physical Journal D ◽

10.1007/s100530050270 ◽

1999 ◽

Vol 5 (3) ◽

pp. 381-387 ◽

Keyword(s):

Optical Potential ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Adiabatic Representation ◽

Representation Method ◽

Variable Representation

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Dimension of discrete variable representation for mixed quantum/classical computation of three lowest vibrational states of OH stretching in liquid water

The Journal of Chemical Physics ◽

10.1063/1.4974934 ◽

2017 ◽

Vol 146 (5) ◽

pp. 054107 ◽

Author(s):

Kiyoung Jeon ◽

Mino Yang

Keyword(s):

Liquid Water ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Variable Representation

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Three-dimensional discrete variable representation for accurate Van der Waals vibrational states of complexes between atoms and large molecules, including fullerenes

Faraday Discussions ◽

10.1039/fd9949700265 ◽

1994 ◽

Vol 97 ◽

pp. 265-283 ◽

Author(s):

Margaret Mandziuk ◽

Zlatko Bačić

Keyword(s):

Van Der Waals ◽

Three Dimensional ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Large Molecules ◽

Variable Representation

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Very highly excited vibrational states of LiCN using a discrete variable representation

Molecular Physics ◽

10.1080/00268979000100471 ◽

1990 ◽

Vol 69 (4) ◽

pp. 639-648 ◽

Author(s):

James R. Henderson ◽

Jonathan Tennyson

Keyword(s):

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Highly Excited Vibrational States ◽

Variable Representation

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Lower vibrational states of SO2. Density functional and discrete variable representation approach

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(03)00127-1 ◽

2003 ◽

Vol 629 (1-3) ◽

pp. 61-70 ◽

Author(s):

Sławomir Zelek ◽

Lech Cyrnek ◽

Jan Wasilewski

Keyword(s):

Density Functional ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Variable Representation

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van der Waals vibrational states of atom–large molecule complexes by a 3D discrete variable representation method: Naphthalene⋅Ar

The Journal of Chemical Physics ◽

10.1063/1.464734 ◽

1993 ◽

Vol 98 (9) ◽

pp. 7165-7178 ◽

Author(s):

Margaret Mandziuk ◽

Zlatko Bačić

Keyword(s):

Van Der Waals ◽

Large Molecule ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Representation Method ◽

Variable Representation

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Adiabatic approximation and nonadiabatic corrections in the discrete variable representation: Highly excited vibrational states of triatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.452904 ◽

1987 ◽

Vol 87 (7) ◽

pp. 4008-4019 ◽

Author(s):

J. C. Light ◽

Z. Bačić

Keyword(s):

Adiabatic Approximation ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational States ◽

Triatomic Molecules ◽

Highly Excited Vibrational States ◽

Variable Representation

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A beyond Born–Oppenheimer treatment of C6H6+ radical cation for diabatic surfaces: Photoelectron spectra of its neutral analog using time-dependent discrete variable representation

The Journal of Chemical Physics ◽

10.1063/5.0040361 ◽

2021 ◽

Vol 154 (9) ◽

pp. 094306

Author(s):

Soumya Mukherjee ◽

Satyam Ravi ◽

Koushik Naskar ◽

Subhankar Sardar ◽

Satrajit Adhikari

Keyword(s):

Radical Cation ◽

Photoelectron Spectra ◽

Time Dependent ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Variable Representation

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A NONDIRECT PRODUCT DISCRETE VARIABLE REPRESENTATION-LIKE METHOD FOR CALCULATING VIBRATIONAL SPECTRA OF POLYATOMIC MOLECULES

Proceedings of the 73rd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2018.mh04 ◽

2018 ◽

Author(s):

Emil Zak ◽

Tucker Carrington

Keyword(s):

Vibrational Spectra ◽

Polyatomic Molecules ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Variable Representation

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Using a nondirect product discrete variable representation for angular coordinates to compute vibrational levels of polyatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.2918498 ◽

2008 ◽

Vol 128 (19) ◽

pp. 194109 ◽

Author(s):

Xiao-Gang Wang ◽

Tucker Carrington

Keyword(s):

Polyatomic Molecules ◽

Discrete Variable ◽

Discrete Variable Representation ◽

Vibrational Levels ◽

Angular Coordinates ◽

Variable Representation

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