Standard basis set with polarization functions

Zheng-He, Zhu; Murrell, J. N.

doi:10.1016/0009-2614(82)87084-x

Cited by 12 publications

(9 citation statements)

References 11 publications

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“…For a system with odd number electrons 2 1 K = . For a system with odd number electrons and half-odd-integer j, 2 1 K = − , the energy levels will be at least two-fold degenerate. Because K ψ and ψ have the same energy level, if K ψ and ψ were linearly dependent, then K ψ αψ =…”

Section: Theorem 23 K Is An Anti-unitary Operatormentioning

confidence: 99%

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The atomic and molecular reaction statics

Zheng-He

2007

SCI CHINA SER G

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This work presents a new science called atomic and molecular reaction statics (AMRS). There are four parts for AMRS, i.e. the group theoretical derivation of molecular electronic states, the principle of microscopic reversibility, the principle of microscopic transitivity and the optimum energy process rule. AMRS has been developed for about twenty years.atomic and molecular reaction statics, group theoretical derivation, the principle of microscopic transitivityThe term atomic and molecular reaction statics (AMRS) is developed from the study of the molecular potential energy function. The molecular potential energy function without the description of the electronic states and the reasonable dissociation limits is certainly meaningless; however, this situation appears, sometimes, in the articles. The same electronic state for a given molecule may have different dissociation limits, for example, the ground state of 1 2 1 H O(X A ) has possible dissociation channels characterized by giving electronic states for the dissociated fragments, i.e.

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Section: Theorem 23 K Is An Anti-unitary Operatormentioning

confidence: 99%

“…In the early 1980s, I had an idea that there should be some theory of reaction statics for the microscopic system [2] . In August 1985, I had the first paper on "The General Principle for Determining the Microscopic Processes involving Diatomic Molecule-Ions" [3] , which described the fundamental points of Microscopic Process Principle (MPP).…”

mentioning

confidence: 99%

The atomic and molecular reaction statics

Zheng-He

2007

SCI CHINA SER G

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“…Small boron−lithium clusters are of interest as high-energy additives to cryogenic hydrogen. − An understanding of the bonding and energetics of these species is therefore important for the design of such fuel additives. Questions about what these clusters look like and how stable they are need to be answered.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies of B₂Li_n (n = 1−4)

et al. 1999

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Structures and energies of the binary B2Li n (n = 1−4) clusters are predicted with the HF, MP2, and B3LYP methods using the 6-31G(d) basis set, including energy evaluations at G2MP2 and CBS-Q and the larger 6-311+G(2d) basis set for B3LYP. All systems except B2Li4 are also computed with the CASSCF method because of spin contamination for several of the open-shell systems. These were followed by energy evaluations with multiconfigurational perturbation theory. The global B2Li minimum has a C 2 v triangular form of which the 2B1 state is 13 kcal/mol more stable than the 2A1 state. A bent double Li-bridged structure (C 2 v ) is the global B2Li2 minimum with a 2.0 kcal/mol inversion barrier. The global minimum for B2Li3 is a triple Li-bridged propellane-like structure (D 3 h ), and for B2Li4 it is the quadruple Li-bridged structure (D 4 h ). All these structure have a high degree of ionicity, but in B2Li4 stabilization through LiLi interactions also become important. Structural patterns for the isomers of these clusters are examined. Cohesive energies (B2Li n → B2 + Li n ) and Li and Li2 elimination energies are analyzed in terms of cluster stabilities.

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“…Theory provides an important means to understand the electronic structures and energetics of clusters, and increasingly contributes toward the development of clusters for practical applications. − Our attention is focused on binary clusters composed of the elements boron and lithium. Lithium boride has been extensively studied as anode (bulk) material in lithium batteries, whereas its smaller clusters − are of interest as high-energy additives to cryogenic hydrogen. An understanding of the bonding and energetics of these species is fundamental to the design of fuel additives.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3] Our attention is focused on binary clusters composed of the elements boron and lithium. Lithium boride has been extensively studied as anode (bulk) material in lithium batteries, 4 whereas its smaller clusters [5][6][7][8][9][10] are of interest as highenergy additives to cryogenic hydrogen. An understanding of the bonding and energetics of these species is fundamental to the design of fuel additives.…”

Section: Introductionmentioning

confidence: 99%

Structure, Bonding, and Stability of Small Boron−Lithium Clusters

Nguyen

Lammertsma

1998

J. Phys. Chem. A

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Structures and energies for BLi n (n = 1−3) are investigated with various basis sets and with different levels of theory, including single reference- and multireference-based correlated methods up to QCISD(T)/6-311+G(3df)//MP2(full)/6-311+G(d), MCQDPT2/6-311+G(2df)// CASSCF/6-31G(d), G2, and G2(MP2) theory. BLi (3Πg), BLi2 (2 B 2), and BLi3 (C 2 v) are global minima with respective atomization energies of ∼26, 55, and 95 kcal/mol. Their structures are not strongly influenced by the size of the basis set nor by the method of electron correlation employed. Energetics for low-lying excited states of BLi and BLi2 were determined. The dissociation energies obtained with B3LYP/6-31G(d) theory are in excellent agreement with those obtained with the highest levels of theory.

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Standard basis set with polarization functions

Cited by 12 publications

References 11 publications

The atomic and molecular reaction statics

The atomic and molecular reaction statics

Theoretical Studies of B₂Li_n (n = 1−4)

Structure, Bonding, and Stability of Small Boron−Lithium Clusters

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Standard basis set with polarization functions

Cited by 12 publications

References 11 publications

The atomic and molecular reaction statics

The atomic and molecular reaction statics

Theoretical Studies of B2Lin (n = 1−4)

Structure, Bonding, and Stability of Small Boron−Lithium Clusters

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Theoretical Studies of B₂Li_n (n = 1−4)