An application of computer animation in the study of dynamical aspects of nonadiabatic transitions in the Li-H2 system

Mizutani, Kimiko; Toyama, Masayuki; Taguchi, Katsuhisa; Mastumoto, Shiro

doi:10.1016/0097-8485(85)85002-6

Cited by 3 publications

(1 citation statement)

References 12 publications

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“…The latter procedure was necessary to obtain the wave functions of correct behavior in the immediate neighborhood of the crossing seam. The results of the full CI calculations [14] agreed well with the results after NCI. The behavior [ l l , 141 of the wave functions in the crossing region as viewed by the electron density maps of an appropriate natural orbital was quite interesting.…”

Section: Introductionsupporting

confidence: 84%

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I

Matsumoto

Mizutani

Sekiguchi

et al. 1986

Int J of Quantum Chemistry

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MCSCF calculations were performed on the two lowest states of the Li-H2 system, using a basis set of double-zeta-plus-polarization quality. The characters of the wave functions in the region of the conical intersection of the potential energy surfaces were investigated in some detail. The depth of the minimum on the A2B2 surface was estimated to be 0.46 eV. The frequency of the a , vibration at the center of the conical intersection was 3.76 X loi3 sec-I. Under the symmetry of the nuclear geometry lower than Clv in the immediate neighborhood of the center of the intersection, the upper state was characterized by a 3a' natural orbital by which the more distant H is bonded to Li, while in the lower state the nearer H is bonded to Li. Thus, the process of the nonadiabatic transition caused by a nuclear motion of b2 symmetry is visualized as a smooth bond-preserving process, and is expected to occur with high probability. For the correct description of the states in this region, MCSCF functions comprising limited CSF'S were inadequate, and an additional process of nonorthogonal CI was required.

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Section: Introductionsupporting

confidence: 84%

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I

Matsumoto

Mizutani

Sekiguchi

et al. 1986

Int J of Quantum Chemistry

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Computer‐Aided Design and Manufacturing (CAD/CAM)

Pao

Clements

2000

Kirk-Othmer Encyclopedia of Chemical Technology

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Design has a long history but computer‐aided design (CAD) offers a new, modern connotation. With the exception of the physical processes, such as cutting, forging, and mixing used to a manufacture items, the commonly discussed topics in computer‐aided manufacturing (CAM), such as material planning, process and procedure designs, numerical control, and scheduling, can also be considered CAD because design is involved. This article reviews the history of computer‐aided design beginning with ENIAC, the first electronic computer, which was developed for the army during World War II, through the recent introduction of a computer that has a speed of 100–250 million floating‐point operations per second (flops). In automating chemical processes and computations, companies must decide whether to use commercial software packages or to develop in‐house CAD/CAM programs. Many of the underlying principles employed in the design of the prevailing commercial software packages are discussed. These principles can also guide the development of in‐house programs. The topics covered include absorption to waste management, and range from drafting isometric pipeline systems and the interactive manipulation of block diagrams involved in chemical processes to the solid modeling of molecular structures.

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Interactions of Excited Lithium Atom with Molecular Hydrogen. III. Orthogonality Constrained MCSCF+NCI Calculations of Potential Energy Surfaces and Electronic Wave Functions in the Potential Crossing Region

Toyama

Uchide

Yasuda

et al. 1989

Bulletin of the Chemical Society of Japan

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A method of calculating the excited state MCSCF electronic wave function by constraining it to be orthogonal to the predetermined ground state wave function was applied to calculate wave functions of the Li–H2 system near the center of a conical intersection of the lowest two potential energy surfaces. Combined with an additional nonorthogonal configuration interaction process, it has proved to be an efficient method to get systems of wave functions that are continuous throughout whole geometries. Qualitative characters of wave functions near the center of potential crossing previously inferred have been reconfirmed.

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An application of computer animation in the study of dynamical aspects of nonadiabatic transitions in the Li-H2 system

Cited by 3 publications

References 12 publications

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I

Ab initio calculations on the quenching of excited lithium atom by molecular hydrogen. I

Computer‐Aided Design and Manufacturing (CAD/CAM)

Interactions of Excited Lithium Atom with Molecular Hydrogen. III. Orthogonality Constrained MCSCF+NCI Calculations of Potential Energy Surfaces and Electronic Wave Functions in the Potential Crossing Region

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