Methods for calculation of electronic—vibrational spectra of polyatomic molecules Part I. Overlap integrals of vibrational wave functions

Journal of Molecular Structure ◽

10.1016/0022-2860(94)08372-x ◽

1994 ◽

Vol 328 ◽

pp. 179-188 ◽

Author(s):

V.I. Baranov ◽

D.Yu. Zelent'sov

Keyword(s):

Vibrational Spectra ◽

Polyatomic Molecules ◽

Wave Functions ◽

Overlap Integrals

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A new method to calculate overlap integrals of vibrational wave functions in the theory of vibronic spectra of polyatomic molecules

Journal of Structural Chemistry ◽

10.1007/bf02578303 ◽

1994 ◽

Vol 35 (2) ◽

pp. 161-168

Author(s):

V. I. Baranov ◽

D. Yu. Zelentsov

Keyword(s):

Polyatomic Molecules ◽

Wave Functions ◽

Overlap Integrals ◽

Vibronic Spectra

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Method of recurrent construction of Löwdin spin-adapted wave functions. III. Löwdin basis and its permutation symmetry: Evaluation of overlap integrals

International Journal of Quantum Chemistry ◽

10.1002/qua.560240303 ◽

1983 ◽

Vol 24 (3) ◽

pp. 279-306 ◽

Author(s):

A. I. Panin

Keyword(s):

Wave Functions ◽

Overlap Integrals ◽

Permutation Symmetry

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An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.480841 ◽

2000 ◽

Vol 112 (6) ◽

pp. 2668-2683 ◽

Author(s):

Kenneth Ruud ◽

Per-Olof Åstrand ◽

Peter R. Taylor

Keyword(s):

Polyatomic Molecules ◽

Wave Functions ◽

Molecular Properties ◽

Efficient Approach

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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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On the Use of a Single Scale Factor in Atomic Wave Functions. II. Application to Overlap Integrals

The Journal of Chemical Physics ◽

10.1063/1.1699173 ◽

1953 ◽

Vol 21 (7) ◽

pp. 1241-1242 ◽

Author(s):

Charles W. Scherr

Keyword(s):

Scale Factor ◽

Wave Functions ◽

Overlap Integrals ◽

Atomic Wave ◽

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A method of automatically incorporating fragment geometry in calculating the vibrational spectra of polyatomic molecules

Journal of Applied Spectroscopy ◽

10.1007/bf00613712 ◽

1973 ◽

Vol 19 (5) ◽

pp. 1519-1520

Author(s):

V. A. Dement'ev ◽

�. Z. Yakupov

Keyword(s):

Vibrational Spectra ◽

Polyatomic Molecules

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Pure Sequence Vibrational Spectra of Small Polyatomic Molecules

Progress of Theoretical Physics Supplement ◽

10.1143/ptps.116.143 ◽

1994 ◽

Vol 116 ◽

pp. 143-166 ◽

Author(s):

Robert W. Field ◽

Stephen L. Coy ◽

Stephani Ann B. Solina

Keyword(s):

Vibrational Spectra ◽

Polyatomic Molecules

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Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.2209676 ◽

2006 ◽

Vol 125 (1) ◽

pp. 014109 ◽

Author(s):

Valerie Rodriguez-Garcia ◽

Kiyoshi Yagi ◽

Kimihiko Hirao ◽

Suehiro Iwata ◽

So Hirata

Keyword(s):

Polyatomic Molecules ◽

Wave Functions ◽

Condon Factors ◽

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A set of ALGOL programs for calculating the vibrational spectra of polyatomic molecules on a B�SM-6 computer

Journal of Applied Spectroscopy ◽

10.1007/bf00611074 ◽

1973 ◽

Vol 19 (6) ◽

pp. 1629-1632

Author(s):

V. A. Dement'ev ◽

V. I. Smirnov ◽

L. A. Gribov

Keyword(s):

Vibrational Spectra ◽

Polyatomic Molecules

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THE USE OF VIBRATIONAL SPECTRA IN THE STUDY OF THE STRUCTURE OF POLYATOMIC MOLECULES

Russian Chemical Reviews ◽

10.1070/rc1966v035n03abeh001441 ◽

1966 ◽

Vol 35 (3) ◽

pp. 214-230 ◽

Author(s):

Lev A Gribov ◽

Evgenii M Popov

Keyword(s):

Vibrational Spectra ◽

Polyatomic Molecules

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