Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2
Abstract
:1. Introduction
2. Method of Computation
3. Results and Discussion
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Acknowledgments
Conflicts of Interest
References
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Basis | 15s10p6d3f | 13s8p5d3f | |||
---|---|---|---|---|---|
States | R (a.u) | E (cm−1) | R (a.u) | E (cm−1) | |
5 1Σu+ | m | 6.00 | 28,271 | 6.000 | 28,298 |
i | 6.925 | 28,657 | |||
i | 7.175 | 28,702 | |||
i | 8.525 | 30,098 | |||
M | 13.50 | 34,177 | |||
i | 16.125 | 33,428 | |||
m | 28.35 | 31,404 | |||
i | 33.30 | 31,924 | |||
a | 100 | 35,030 | |||
a (ex) | ∞ (4s + 2s) | 35,012 | |||
4 1Σu+ | m | 5.849 | 26,693 | 5.830 | 26,885 |
i | 7.025 | 27,595 | |||
i | 7.775 | 28,236 | |||
i | 8.725 | 28,891 | |||
a | 100 | 31,302 | |||
a (ex) | ∞ (3d + 2s) | 31,283 | |||
3 1Σu+ | m | 6.091 | 25,424 | 6.099 | 25,439 |
i | 6.925 | 25,622 | |||
M | 7.184 | 25,652 | |||
i | 7.875 | 25,359 | |||
m | 8.281 | 25,170 | 8.311 | 25,251 | |
i | 9.075 | 25,779 | |||
i | 14.95 | 27,727 | |||
M | 15.40 | 27,748 | |||
i | 16.00 | 27,740 | |||
m | 17.55 | 27,723 | |||
i | 23.35 | 28,834 | |||
a | 100 | 30,961 | |||
a (ex) | ∞ (3p + 2s) | 30,925 | |||
2 1Σu+ | m | 5.844 | 21,697 | 5.843 | 21,702 |
i | 7.375 | 23,039 | |||
M | 8.300 | 23,904 | |||
i | 9.025 | 23,346 | |||
m | 11.526 | 21,904 | 11.505 | 21,937 | |
i | 15.725 | 23,976 | |||
a | 100 | 27,237 | |||
a (ex) | ∞ (3s + 2s) | 27,206 |
21Σu+ (J = 0) Inner Well | |||||||
---|---|---|---|---|---|---|---|
Gv (cm−1) | Bv (cm−1) | ||||||
vi | Present | vi | Kasahara | Present-Kasahara | Present | Kasahara | Present-Kasahara |
0 | 129.0231 | 0 | 129.0751 | −0.0520 | 0.49949 | 0.49865 | 0.00084 |
1 | 384.0727 | 1 | 384.1343 | −0.0616 | 0.49330 | 0.49232 | 0.00098 |
2 | 634.7832 | 2 | 634.9956 | −0.2124 | 0.48671 | 0.48587 | 0.00084 |
3 | 880.0632 | 3 | 881.4854 | −1.4222 | 0.47933 | 0.47924 | 0.00009 |
4 | 1119.3332 | 4 | 1123.3140 | −3.9808 | 0.47200 | 0.47231 | −0.00031 |
5 | 1354.0883 | 5 | 1359.9908 | −5.9025 | 0.46547 | 0.46490 | 0.00057 |
6 | 1583.9713 | 6 | 1590.6952 | −6.7239 | 0.45733 | 0.45670 | 0.00063 |
7 | 1806.1984 | 7 | 1814.0597 | −7.8613 | 0.43857 | 0.44691 | −0.00834 |
8 | 2019.1734 | 8 | 2026.9763 | −7.8029 | 0.39926 | 0.38556 | 0.01370 |
21Σu+ (J = 0) Outer Well | |||||||
Gv (cm−1) | Bv (cm−1) | ||||||
vo | Present | vo | Kasahara | Present-Kasahara | Present | Kasahara | Present-Kasahara |
0 | 266.2942 | - | - | 0.12910 | - | - | |
1 | 383.2602 | 0 | 361.8034 | 21.4568 | 0.12901 | 0.13129 | −0.00125 |
2 | 499.2858 | 1 | 483.0413 | 16.2445 | 0.12891 | 0.13061 | −0.00131 |
3 | 614.2992 | 2 | 603.7395 | 10.5597 | 0.12879 | 0.13016 | −0.00153 |
4 | 728.3109 | 3 | 722.3377 | 5.9732 | 0.12868 | 0.13010 | −0.00180 |
5 | 841.2961 | 4 | 839.1467 | 2.1494 | 0.12856 | 0.13021 | −0.00248 |
6 | 953.2471 | 5 | 953.5825 | −0.3354 | 0.12846 | 0.13036 | −0.00349 |
7 | 1064.1449 | 6 | 1065.6593 | −1.5144 | 0.12836 | 0.13094 | −0.00427 |
8 | 1173.9686 | 7 | 1175.8812 | −1.9126 | 0.12829 | 0.13185 | −0.00433 |
9 | 1282.6964 | 8 | 1285.0167 | −2.3203 | 0.12825 | 0.13256 | −0.00362 |
10 | 1390.3004 | 9 | 1393.7730 | −3.4726 | 0.12826 | 0.13258 | −0.00272 |
11 | 1496.7460 | 10 | 1502.0048 | −5.2588 | 0.12832 | 0.13188 | −0.00237 |
12 | 1601.9835 | 11 | 1608.7631 | −6.7796 | 0.12848 | 0.13104 | −0.01001 |
13 | 1705.9445 | 12 | 1713.5840 | −7.6395 | 0.12878 | 0.13085 | 0.00548 |
14 | 1808.6007 | 13 | 1816.8750 | −8.2743 | 0.13818 | 0.13879 | −0.04630 |
15 | 1909.5915 | 14 | 1918.2592 | −8.6677 | 0.13042 | 0.13270 | 0.02033 |
16 | 2007.7026 | 15 | 2015.4642 | −7.7616 | 0.16340 | 0.17672 | −0.08919 |
17 | 2105.6652 | 16 | 2112.3711 | −6.7059 | 0.14045 | 0.14307 | −0.00160 |
17 | 2193.0165 | - | - | 0.22964 | - |
State | Re | De | Te | Be | αe | ωe | ωexe | |
(Å) | (cm−1) | (cm−1) | (cm−1) | (cm−1) | (cm−1) | (cm−1) | ||
21Σu+ Inner | Present | 3.092 | 5540 | 29,986.74 | 0.502 | 0.0052 | 258.7 | 1.60 |
Kim [14] | 3.078 | 5702.6 | 30,144.3 | 0.507 | 0.0062 | 259.7 | 2.01 | |
Lee [12] | 3.125 | 5568 | 29,653 | |||||
Musial [13] | 3.093 | 5608 | 30,044 | 260 | ||||
Jasik [9] | 3.081 | 5674.0 | 30,094.0 | 259.82 | ||||
Linton [5] | 3.094 | 30,100.3 | 0.502 | 0.0066 | 259.9 | 2.23 | ||
Exp. [8] | 3.096 | 30,101.407 | 0.502 | 0.0062 | 259.003 | 1.71 | ||
21Σu+ Outer | Present | 6.100 | 5333 | 30,194.00 | 0.129 | 4.978 × 10−5 | 117.9 | 0.4579 |
Lee [12] | 6.072 | 5367 | 29,853 | |||||
Musial [13] | 6.088 | 5389 | 30,261 | 118 | ||||
Jasik [9] | 6.072 | 5413 | 30,285 | 119.05 | ||||
Exp. [8] | 6.037 | 30,400.137 | ||||||
31Σu+ Inner | Present | 3.223 | 5537 | 33,713.25 | 0.465 | 0.0248 | 188.9 | - |
Lee [12] | 3.288 | 5663 | 33,300 | |||||
Musial [13] | 3.250 | 5628 | 33,762 | 193 | ||||
31Σu+ Outer | Present | 4.382 | 5791 | 33,460.00 | 0.249 | −0.0033 | 272.9 | - |
Kim [14] | 4.351 | 5894 | 33,669.8 | 304.0 | ||||
Lee [12] | 4.384 | 5872 | 33,091 | 306 | ||||
Musial [13] | 4.360 | 5874 | 33,512 | |||||
Jasik [9] | 4.369 | 5854 | 33,668.0 | 295.3 | ||||
41Σu+ | Present | 3.095 | 4663 | 34,982.61 | 0.4993 | 0.00250 | 262.4 | 6.6591 |
51Σu+ | Present | 3.173 | 6759 | 36,554.79 | 0.4775 | 0.0106 | 228.6 | 2.4409 |
State | 21Σu+ Inner | 21Σu+ Outer | |
---|---|---|---|
Present | Kasahara | Present | |
vmax | 4 | 13 | |
jmax | 6 | 6 | |
Errmax | 5.789 × 10−2 | 4.336 × 10−2 | |
RMS | 4.898 × 10−3 | 2.794 × 10−3 | |
Y00 | 0.04751 | 0.1101 | 207.5 |
Y10 | 258.762 | 259.003 | 117.9 |
Y20 | −1.606 | −1.7124 | −0.4579 |
Y30 | −1.386 × 10−1 | −1.811 × 10−1 | −3.774 × 10−3 |
Y01 | 0.5031 | 0.5016 | 0.1289 |
Y11 | −6.896 × 10−3 | −6.247 × 10−3 | −4.9781 × 10−5 |
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Ahn Furudate, M.; Hagebaum-Reignier, D.; Kim, J.-T.; Jeung, G.-H. Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2. Molecules 2022, 27, 3514. https://doi.org/10.3390/molecules27113514
Ahn Furudate M, Hagebaum-Reignier D, Kim J-T, Jeung G-H. Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2. Molecules. 2022; 27(11):3514. https://doi.org/10.3390/molecules27113514
Chicago/Turabian StyleAhn Furudate, Michiko, Denis Hagebaum-Reignier, Jin-Tae Kim, and Gwang-Hi Jeung. 2022. "Resonant Ionic, Covalent Bond, and Steric Characteristics Present in 1Σu+ States of Li2" Molecules 27, no. 11: 3514. https://doi.org/10.3390/molecules27113514