Ground‐State Vibrational Energy Levels of Polyatomic Transient Molecules

1984 ◽  
Vol 13 (4) ◽  
pp. 945-1068 ◽  
Author(s):  
Marilyn E. Jacox
Keyword(s):  
Ground State ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Transient Molecules ◽  
Vibrational Energy Levels

Quantum and classical dynamics of H + CaCl(X 2Σ+) → HCl + Ca(1S) reaction and vibrational energy levels of the HCaCl complex

2016 ◽  
Vol 18 (23) ◽  
pp. 15673-15685 ◽  
Author(s):  
Rui Shan Tan ◽  
Huan Chen Zhai ◽  
Feng Gao ◽  
Dianmin Tong ◽  
Shi Ying Lin
Keyword(s):  
Wave Packet ◽  
Cross Sections ◽  
Ground State ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Classical Trajectory ◽  
Classical Dynamics ◽  
Quantum Wave ◽  
Vibrational Energy Levels

We carried out accurate quantum wave packet as well as quasi-classical trajectory (QCT) calculations for H + CaCl (νi = 0, ji = 0) reaction occurring on an adiabatic ground state. Recent ab initio potential energy surface is employed to calculate the quantum and QCT reaction probabilities for several partial waves (J = 0, 10, and 20) as well as state resolved QCT integral and differential cross sections.

Large Amplitude Hamiltonian of a Triatomic Molecule

1977 ◽  
Vol 32 (12) ◽  
pp. 1450-1456 ◽  
Author(s):  
R. Wallace ◽  
Ch. V. S. Ramachandra Rao
Keyword(s):  
Ground State ◽  
Large Amplitude ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Curvilinear Coordinates ◽  
Large Displacements ◽  
Triatomic Molecule ◽  
Quadratic Potential ◽  
Method Of Calculation ◽  
Vibrational Energy Levels

Abstract An expression for the Hamiltonian H(ρ1, ρ2, ρ3) of a vibrating-rotating triatomic molecule is derived using three curvilinear coordinates gi, Q 3 in such a way that the Hamiltonian obtained is applicable to any bent triatomic molecule and allows for large displacements in all the three modes of motion. A variational technique is then used to calculate the low lying vibrational energy levels (υ1, υ2, υ3) of the H2O molecule in its X̃1A1 ground state. The kinetic energy of the Hamiltonian T(ρ1, ρ2, ρ3) takes into account the large amplitude character of the three modes together with their interaction. But in order to minimize the formidable amount of computation, a simple quadratic potential F(ρ1, ρ2, ρ3) is assumed for all the three modes which only serves to illustrate the method of calculation.

scholarly journals N3+: Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

2020 ◽  
Vol 153 (4) ◽  
pp. 044302
Author(s):  
Debasish Koner ◽  
Max Schwilk ◽  
Sarbani Patra ◽  
Evan J. Bieske ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
State Potential ◽  
Vibrational Energy Levels

ON THE VIBRATIONAL FREQUENCIES OF THE HYDROGEN MOLECULE

1966 ◽  
Vol 44 (7) ◽  
pp. 1467-1477 ◽  
Author(s):  
J. D. Poll ◽  
G. Karl
Keyword(s):  
Ground State ◽  
Hydrogen Molecule ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Nuclear Motion ◽  
Vibrational Transition ◽  
Frequency Shifts ◽  
Vibrational Levels ◽  
Vibrational Energy Levels ◽  
Better Than

The results of numerical calculations of the vibrational energy levels of the H2 molecule in the ground electronic state are presented. These were obtained by solving the Schrödinger equation for the nuclear motion using the adiabatic potential calculated by Kolos and Wolniewicz (1965). In agreement with experiment, it was found that H2 has 15 vibrational levels in the ground state. The vibrational transition frequencies agree with the experimental ones (Herzberg and Howe 1959) to better than one part in a thousand. For the lower levels, the remaining discrepancies can be accounted for using Van Vleck's (1936) estimate of the nonadiabatic frequency shifts. Results of similar calculations for D2 and T2 are also given.

Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule

2008 ◽  
Vol 106 (2-4) ◽  
pp. 357-365 ◽  
Author(s):  
Stuart Carter ◽  
Nicholas C. Handy ◽  
Yukio Yamaguchi ◽  
Justin M. Turney ◽  
Henry F. Schaefer III
Keyword(s):  
Ground State ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Electronic Ground State ◽  
Vibrational Energy Levels ◽  
Electronic Ground

scholarly journals A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

2014 ◽  
Vol 141 (10) ◽  
pp. 104301 ◽  
Author(s):  
Thibault Delahaye ◽  
Andrei Nikitin ◽  
Michaël Rey ◽  
Péter G. Szalay ◽  
Vladimir G. Tyuterev
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
State Potential ◽  
Vibrational Energy Levels

scholarly journals Research progress in the effects of terahertz waves on biomacromolecules

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Liu Sun ◽  
Li Zhao ◽  
Rui-Yun Peng
Keyword(s):  
Vibrational Energy ◽  
Rapid Development ◽  
Energy Levels ◽  
Basic Research ◽  
Research Progress ◽  
Biological Macromolecules ◽  
Terahertz Waves ◽  
Terahertz Spectrum ◽  
Biomedical Field ◽  
Vibrational Energy Levels

AbstractWith the rapid development of terahertz technologies, basic research and applications of terahertz waves in biomedicine have attracted increasing attention. The rotation and vibrational energy levels of biomacromolecules fall in the energy range of terahertz waves; thus, terahertz waves might interact with biomacromolecules. Therefore, terahertz waves have been widely applied to explore features of the terahertz spectrum of biomacromolecules. However, the effects of terahertz waves on biomacromolecules are largely unexplored. Although some progress has been reported, there are still numerous technical barriers to clarifying the relation between terahertz waves and biomacromolecules and to realizing the accurate regulation of biological macromolecules by terahertz waves. Therefore, further investigations should be conducted in the future. In this paper, we reviewed terahertz waves and their biomedical research advantages, applications of terahertz waves on biomacromolecules and the effects of terahertz waves on biomacromolecules. These findings will provide novel ideas and methods for the research and application of terahertz waves in the biomedical field.

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