Radiative lifetimes of vibrational levels and transition probabilities of spontaneous emissions of the six lowest-lying triplet states of AlN radical.

The potential energy curves of 23 states of AlN radical are calculated to accurately determine the first several lowest-lying singlet and triplet states. The calculations are done using the CASSCF method, which is followed by the valence internally contracted MRCI approach. The rotationless radiative lifetimes of the vibrational levels are approximately 10-10 s for the CΠ, DΠ, and EΔ states, 10-10 s for the AΣ state, and 10-10 s for the BΣ state.

Spectroscopic properties and transition probabilities of SiC cation.

This study calculates the potential energy curves of 12 Λ-S and 27 Ω states, which belong to the first dissociation channel of SiC cation. The potential energy curves are computed with the complete active space self-consistent field method, which is followed by the valence internally multireference configuration interaction approach with the Davidson correction. The transition dipole moments are determined.

icMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN Anion in the Gas Phase.

This paper calculates the potential energy curves of the 14 Λ-S and 49 Ω states, which come from the first three dissociation channels of the SiN anion. These calculations are conducted using the valence internally contracted multireference configuration interaction and the Davidson correction approach. Core-valence correlation and scalar relativistic corrections are taken into account.

Spectroscopic parameters, vibrational levels, transition dipole moments and transition probabilities of the 9 low-lying states of the NCl cation.

This work calculates the potential energy curves of 9 Λ-S and 28Ω states of the NCl cation. The technique employed is the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson correction. The Λ-S states are XΠ, 1Σ, 1Π, 1Σ, 1Σ, 2Π, 1Δ, 1Σ, and 1Π, which are yielded from the first two dissociation channels of NCl cation.

Potential Energy Curves, Transition Dipole Moments, and Franck-Condon Factors of the 12 Low-Lying States of BrO Anion.

This work investigates the spectroscopic parameters, vibrational levels, and transition probabilities of 12 low-lying states, which are generated from the first dissociation limit, Br(P) + O(P), of the BrO anion. The 12 states are XΣ, 2Σ, 1Σ, 1Π, 2Π, 1Δ, aΠ, 1Σ, 2Σ, 1Σ, 2Π, and 1Δ. The potential energy curves are calculated with the complete active-space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with Davidson modification.

MRCI study of the spectroscopic parameters and transition properties of the 36 low-lying electronic states of the B molecule.

This paper studied the spectroscopic and transition properties of 36 low-lying states, which came from the first two dissociation limits of B molecule. The potential energy curves were calculated with the complete active space self-consistent field (CASSCF) method, which was followed by the internally contracted multireference configuration interaction (icMRCI) plus Davidson modification (icMRCI+Q) approach. Of these 36 states, the 2Σ, 1Σ, 2Π, and 1Δ states were repulsive; the BΔ, EΣ, fΣ, gΠ, 2Π, 3Σ, 3Π, 1Π, and 3Σ states had double wells; the BΔ, EΣ, GΣ, fΣ, gΠ, 3Σ, 2Π, 3Π, 1Π, 2Π, 2Σ, and 3Σ states had one barrier; the 2Σ state and the second wells of BΔ, EΣ, 1Π, fΣ, gΠ, and 2Π states were weakly bound; and the 2Σ state had no vibrational levels.

Multireference configuration interaction study of the 27 low-lying states of the PF cation.

This paper studied the spectroscopic parameters and vibrational properties of 27 Λ-S and 60Ω states of PF cation. The 27 Λ-S states were the XΠ, AΣ, BΠ, CΣ, DΔ, aΣ, bΠ, cΣ, dΔ, 2Σ, 3Σ, 4Σ, 2Σ, 3Σ, 3Π, 4Π, 5Π, 6Π, 2Δ, 3Δ, 1Φ, 2Σ, 3Σ, 2Π, 3Π, 1Σ, and 1Π, which were generated from the first four dissociation limits. The 60Ω states were produced from the 27 Λ-S states.

Accurate spectroscopic calculations of the 22 Λ-S states and 60Ω states of the PS cation.

This work studied the potential energy curves of 22 Λ-S states, which were yielded from the first two dissociation limits, P(S)+S(S) and P(P)+S(P), of the PS cation. The potential energy curves were calculated employing the CASSCF method, which was followed by the internally contracted MRCI approach with Davidson correction. Core- valence correlation and scalar relativistic corrections as well as basis set extrapolation were included.

Accurate spectroscopic calculations of the 21 Λ-S states and 42 Ω states of the SiB radical.

The potential energy curves were calculated for the 21 Λ-S states, which were generated from the first two dissociation channels, Si(P)+B(P) and Si(D)+B(P), of the SiB radical. The potential energy curves were computed for the 42 Ω states, which arose from the 21 Λ-S states. The calculations were done using the CASSCF method, which was followed by the icMRCI approach.

Accurate spectroscopic calculations of the 14Λ-S and 30Ω states of BF cation including the spin-orbit coupling effect.

This paper studied the potential energy curves of 30Ω states yielded from the 14Λ-S states (XΣ, 1Π, 2Π, 3Π, 1Σ, 2Σ, 3Σ, 1Δ, 1Σ, 1Σ, 2Σ, 1Π, 2Π, and 1Δ) of the BF cation. The potential energy curves were calculated for internuclear separations from approximately 0.08 to 1.

Accurate multireference configuration interaction calculations of the 24 Λ-S states and 60 Ω states of the BO(+) cation.

The potential energy curves were calculated for the 24 Λ-S states correlating with the lowest four dissociation channels of the BO(+) cation. The potential energy curves were also computed for the 60 Ω states generated from the 24 Λ-S states. Calculations were made for internuclear separations from 0.

Accurate spectroscopic calculations of 21 electronic states of ClO radical including transition properties.

The potential energy curves were calculated for the 21 states (X(2)Π, A(2)Π, 3(2)Π, 4(2)Π, 5(2)Π, 1(2)Σ(+), 2(2)Σ(+), 3(2)Σ(+), 1(2)Σ(-), 2(2)Σ(-), 3(2)Σ(-), 1(2)Δ, 2(2)Δ, 3(2)Δ, 1(2)Φ, 1(4)Σ(+), a(4)Σ(-), 2(4)Σ(-), 1(4)Π, 2(4)Π and 1(4)Δ), which originated from the two lowest dissociation channels of ClO radical. The calculations were done for internuclear separations approximately from 0.08 to 1.

Calculations of 21 Λ-S and 42 Ω states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect.

The potential energy curves (PECs) were calculated for the 42 Ω states generated from the 21 Λ-S states (X(4)Σ(-), A(4)Π, B(4)Σ(-), a(2)Π, b(2)Σ(-), c(2)Δ, d(2)Σ(+), e(2)Π, 3(2)Π, 4(2)Π, 5(2)Π, 2(2)Σ(-), 3(2)Σ(-), 2(2)Σ(+), 3(2)Σ(+), 2(2)Δ, 3(2)Δ, 1(4)Σ(+), 2(4)Π, 1(4)Δ and 1(2)Φ), which originated from the lowest two dissociation channels, B((2)Pu)+C((3)Pg) and B((2)Pu)+C((1)Dg), of the BC molecule. The PECs were calculated for internuclear separations from 0.08 to 1.

Accurate predictions of spectroscopic and molecular properties of 27 Λ-S and 73 Ω states of AsS radical.

The PECs are calculated for the 27 Λ-S states and their corresponding 73 Ω states of AsS radical. Of these Λ-S states, only the 2(2)Δ and 5(4)Π states are replulsive. The 1(2)Σ(+), 2(2)Σ(+), 4(2)Π, 3(4)Δ, 3(4)Σ(+), and 4(4)Π states possess double wells.

Accurate spectroscopic properties of 19 low-lying states of PCl radical including the electronic transition properties.

The spectroscopic properties are in detail studied for the 1(1)Σ(-), 2(1)Σ(-), b(1)Σ(+), c(1)Π, 2(1)Π, 3(1)Π, a(1)Δ, 2(1)Δ, X(3)Σ(-), C(3)Σ(-), 3(3)Σ(-), 1(3)Σ(+), A(3)Π, B(3)Π, 3(3)Π, 1(3)Δ, 2(3)Δ, 1(5)Σ(-) and 1(5)Π states, which are yielded from the first two dissociation limits, P((4)Su)+Cl((2)Pu) and P((2)Du)+Cl((2)Pu), of the PCl radical. Of the nineteen states, the 3(3)Σ(-), 1(3)Σ(+), 1(3)Δ, 2(3)Δ and 1(5)Π states are the repulsive ones. The 2(1)Σ(-), 2(1)Δ and 1(5)Σ(-) states and the second well of A(3)Π state are very weakly-bound ones.

Accurate spectroscopic calculations of the 17 Λ-S and 59 Ω states of the AsP molecule including the spin-orbit coupling effect.

The potential energy curves (PECs) of 59 Ω states generated from the 17 Λ-S states (X(1)Σ(+), a(3)Σ(+), 1(5)Σ(+), b(3)Δ, c(3)Π, 1(5)Π, 2(5)Σ(+), 2(3)Δ, 2(3)Π, 3(3)Σ(+), A(1)Π, 2(3)Σ(+), 3(5)Σ(+), 1(7)Σ(+), 1(5)Δ, 2(5)Δ, and 2(5)Π) of AsP molecule are studied for the first time for internuclear separations from about 0.10 to 1.10nm.

Accurate calculations of spectroscopic properties for the 13 Λ-S states and the 23 Ω states of BO radical including the spin-orbit coupling effect.

The spectroscopic properties of 23 Ω states generated from the 13 Λ-S states of BO radical are studied for the first time for internuclear separations from about 0.07 to 1.0nm.

Accurate calculations on the 22 electronic states and 54 spin-orbit states of the O2 molecule: potential energy curves, spectroscopic parameters and spin-orbit coupling.

The potential energy curves (PECs) of 54 spin-orbit states generated from the 22 electronic states of O2 molecule are investigated for the first time for internuclear separations from about 0.1 to 1.0nm.

Accurate calculations on 12 Λ-S and 28 Ω states of BN+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling.

The potential energy curves (PECs) of 28 Ω states generated from the 12 states (X(4)Σ(-), 1(2)Π, 1(2)Σ(-), 1(2)Δ, 1(2)Σ(+), 2(2)Π, A(4)Π, B(4)Σ(-), 3(2)Π, 1(6)Σ(-), 2(2)Σ(-) and 1(6)Π) of the BN(+) cation are studied for the first time for internuclear separations from about 0.1 to 1.0 nm using an ab initio quantum chemical method.

Extensive calculations on 12 Λ-S and 27 Ω states of PCl+ cation including spin-orbit coupling.

The potential energy curves (PECs) of 27 Ω states generated from the 12 Λ-S states (X(2)Π, A(2)Π, 1(4)Π, 2(4)Π, 1(2)Σ(-), 2(2)Σ(-), 1(4)Σ(-), 2(4)Σ(-), 1(2)Σ(+), 1(4)Σ(+), 1(2)Δ and 1(4)Δ) of PCl(+) cation are studied for the first time for internuclear separations from about 0.10 to 1.10nm using an ab initio quantum chemical method.

Accurate calculations on 9 Λ-S and 28 Ω states of NSe radical in the gas phase: potential energy curves, spectroscopic parameters and spin-orbit couplings.

The potential energy curves (PECs) of 28 Ω states generated from 9 Λ-S states (X(2)Π, 1(4)Π, 1(6)Π, 1(2)Σ(+), 1(4)Σ(+), 1(6)Σ(+), 1(4)Σ(-), 2(4)Π and 1(4)Δ) are studied for the first time using an ab initio quantum chemical method. All the 9 Λ-S states correlate to the first two dissociation limits, N((4)Su)+Se((3)Pg) and N((4)Su)+Se((3)Dg), of NSe radical. Of these Λ-S states, the 1(6)Σ(+), 1(4)Σ(+), 1(6)Π, 2(4)Π and 1(4)Δ are found to be rather weakly bound states.

Accurate theoretical study on 18 Λ-S and 50 Ω states of CS in the gas phase: potential energy curves, spectroscopic parameters, and spin-orbit coupling.

The potential energy curves (PECs) of 50 Ω states generated from the 18 Λ-S states are studied for the first time using the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interaction approach with the Davidson modification. All the 18 Λ-S states correlate to the first dissociation limit, C((3)Pg) + S((3)Pg), of CS molecule, of which only the 2(5)Π is repulsive and the A(1)Π, A(') (1)Σ(+), and 2(3)Σ(+) possess double wells. The spin-orbit (SO) coupling is accounted for by the state interaction approach with the Breit-Pauli Hamiltonian.

Spin-orbit coupling splitting in the X(2)Π, A(2)Δ, B(2)Σ(-), C(2)Σ(+), D(2)Σ(+), F(2)Πand a(4)Σ(-) Λ-S states of SiH radical.

The potential energy curves (PECs) of eleven Ω states generated from the seven Λ-S bound states of SiH radical are studied in detail using an ab initio quantum chemical method. The PECs are calculated for internuclear separations from about 0.10 to 1.

Theoretical study on ten Λ-S states of Si2(-) anion: potential energy curves, spectroscopy and spin-orbit couplings.

The potential energy curves (PECs) of seventeen Ω states generated from the ten Λ-S states of the Si2(-) anion are studied in detail using an ab initio quantum chemical method for the first time. The PECs are calculated for internuclear separations from 0.10 to 1.

Potential energy curves, spectroscopic parameters, and spin-orbit coupling: a theoretical study on 24 Λ-S and 54 Ω states of C2(+) cation.

The potential energy curves (PECs) of 24 Λ-S states and 54 Ω states of the C2(+) cation are studied in detail using an ab initio quantum chemical method. All the PEC calculations are made for internuclear separations from 0.09 to 1.